1-methyl-N-phenyl-1H-pyrrole-2-carboxamide

ID: ALA2046763

PubChem CID: 14691769

Max Phase: Preclinical

Molecular Formula: C12H12N2O

Molecular Weight: 200.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1cccc1C(=O)Nc1ccccc1

Standard InChI:  InChI=1S/C12H12N2O/c1-14-9-5-8-11(14)12(15)13-10-6-3-2-4-7-10/h2-9H,1H3,(H,13,15)

Standard InChI Key:  UAVLOSJDZVQTBT-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
   17.6708   -4.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4940   -4.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9048   -3.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4935   -3.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6672   -3.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2601   -3.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9049   -2.5384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7299   -2.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1413   -1.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1435   -3.2509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9573   -1.7336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1276   -0.9264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4124   -0.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8003   -1.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5108   -2.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0
  7  8  1  0
  8  9  1  0
  4  5  1  0
  8 10  2  0
  9 11  1  0
  2  3  1  0
  5  6  2  0
  6  1  1  0
  1  2  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14  9  2  0
  4  7  1  0
 11 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2046763

   1-methyl-N-phenyl-1H-pyrrole-2-carboxamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 200.24

Molecular Weight (Monoisotopic): 200.0950

AlogP: 2.28

#Rotatable Bonds: 2

Polar Surface Area: 34.03

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.29

CX LogD: 2.29

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.79

Np Likeness Score: -1.86

References

1. Siiskonen A, Keurulainen L, Salin O, Kiuru P, Pohjala L, Vuorela P, Yli-Kauhaluoma J..  (2012)  Conformation study of 2-arylbenzimidazoles as inhibitors of Chlamydia pneumoniae growth.,  22  (14): [PMID:22695128] [10.1016/j.bmcl.2012.05.023]

Source

Source(1):

• Scientific Literature