9-chloro-3-methyl-6-[2-(4-propan-2-ylphenyl)ethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole

C24H29ClN2 — CID 59368214

IUPAC9-chloro-3-methyl-6-[2-(4-propan-2-ylphenyl)ethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole
SMILESCC(C)c1ccc(CCn2c3c(c4cc(Cl)ccc42)CCN(C)CC3)cc1
InChIInChI=1S/C24H29ClN2/c1-17(2)19-6-4-18(5-7-19)10-15-27-23-9-8-20(25)16-22(23)21-11-13-26(3)14-12-24(21)27/h4-9,16-17H,10-15H2,1-3H3
InChIKeyZCMJNXSSVYVJQO-UHFFFAOYSA-N
MW380.96 g/mol
LogP5.69
Rot. Bonds4

About 9-chloro-3-methyl-6-[2-(4-propan-2-ylphenyl)ethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole

9-chloro-3-methyl-6-[2-(4-propan-2-ylphenyl)ethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole (PubChem CID 59368214) has the molecular formula C24H29ClN2 and a molecular weight of 380.96 g/mol. Its IUPAC name is 9-chloro-3-methyl-6-[2-(4-propan-2-ylphenyl)ethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole.

Molecular Properties

Compound Name9-chloro-3-methyl-6-[2-(4-propan-2-ylphenyl)ethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole
PubChem CID59368214
Molecular FormulaC24H29ClN2
Molecular Weight380.96 g/mol
Exact Mass380.20
IUPAC Name9-chloro-3-methyl-6-[2-(4-propan-2-ylphenyl)ethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole
SMILESCC(C)c1ccc(CCn2c3c(c4cc(Cl)ccc42)CCN(C)CC3)cc1
InChIInChI=1S/C24H29ClN2/c1-17(2)19-6-4-18(5-7-19)10-15-27-23-9-8-20(25)16-22(23)21-11-13-26(3)14-12-24(21)27/h4-9,16-17H,10-15H2,1-3H3
InChIKeyZCMJNXSSVYVJQO-UHFFFAOYSA-N
XLogP5.69
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.96
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 9-chloro-3-methyl-6-[2-(4-propan-2-ylphenyl)ethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-chloro-3-methyl-6-[2-(4-propan-2-ylphenyl)ethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole?
The IUPAC name of 9-chloro-3-methyl-6-[2-(4-propan-2-ylphenyl)ethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole (CID 59368214) is 9-chloro-3-methyl-6-[2-(4-propan-2-ylphenyl)ethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole.
What is the SMILES notation for 9-chloro-3-methyl-6-[2-(4-propan-2-ylphenyl)ethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole?
The canonical SMILES for 9-chloro-3-methyl-6-[2-(4-propan-2-ylphenyl)ethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole is CC(C)c1ccc(CCn2c3c(c4cc(Cl)ccc42)CCN(C)CC3)cc1.
What is the InChIKey of 9-chloro-3-methyl-6-[2-(4-propan-2-ylphenyl)ethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole?
The InChIKey is ZCMJNXSSVYVJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN2/c1-17(2)19-6-4-18(5-7-19)10-15-27-23-9-8-20(25)16-22(23)21-11-13-26(3)14-12-24(21)27/h4-9,16-17H,10-15H2,1-3H3.
What are the key properties of 9-chloro-3-methyl-6-[2-(4-propan-2-ylphenyl)ethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole?
9-chloro-3-methyl-6-[2-(4-propan-2-ylphenyl)ethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole has a molecular weight of 380.96 g/mol, XLogP of 5.69, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-3-methyl-6-[2-(4-propan-2-ylphenyl)ethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole is sourced from PubChem (CID 59368214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).