2-tert-butyl-9H-carbazole

ID: ALA1173703

Chembl Id: CHEMBL1173703

Cas Number: 69386-36-3

PubChem CID: 12462654

Max Phase: Preclinical

Molecular Formula: C16H17N

Molecular Weight: 223.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)c1ccc2c(c1)[nH]c1ccccc12

Standard InChI:  InChI=1S/C16H17N/c1-16(2,3)11-8-9-13-12-6-4-5-7-14(12)17-15(13)10-11/h4-10,17H,1-3H3

Standard InChI Key:  FUFORZIUGGNDKM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1173703

   2-Tert-butyl-9H-carbazole

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: 223.32

Molecular Weight (Monoisotopic): 223.1361

AlogP: 4.62

#Rotatable Bonds: ┄

Polar Surface Area: 15.79

Molecular Species: NEUTRAL

HBA: ┄

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.64

CX LogD: 4.64

Aromatic Rings: 3

Heavy Atoms: 17

QED Weighted: 0.57

Np Likeness Score: -0.35

References

1. Oishi S, Watanabe T, Sawada J, Asai A, Ohno H, Fujii N..  (2010)  Kinesin spindle protein (KSP) inhibitors with 2,3-fused indole scaffolds.,  53  (13): [PMID:20521839] [10.1021/jm100476d]

Source

Source(1):

• Scientific Literature