2,9-dimethyl-6-(pyridin-3-ylmethyl)-1,3,4,5-tetrahydroazepino[4,3-b]indole

C20H23N3 — CID 58159614

IUPAC2,9-dimethyl-6-(pyridin-3-ylmethyl)-1,3,4,5-tetrahydroazepino[4,3-b]indole
SMILESCc1ccc2c(c1)c1c(n2Cc2cccnc2)CCCN(C)C1
InChIInChI=1S/C20H23N3/c1-15-7-8-20-17(11-15)18-14-22(2)10-4-6-19(18)23(20)13-16-5-3-9-21-12-16/h3,5,7-9,11-12H,4,6,10,13-14H2,1-2H3
InChIKeyFHRYMTWVTKVGDZ-UHFFFAOYSA-N
MW305.42 g/mol
LogP3.77
Rot. Bonds2

About 2,9-dimethyl-6-(pyridin-3-ylmethyl)-1,3,4,5-tetrahydroazepino[4,3-b]indole

2,9-dimethyl-6-(pyridin-3-ylmethyl)-1,3,4,5-tetrahydroazepino[4,3-b]indole (PubChem CID 58159614) has the molecular formula C20H23N3 and a molecular weight of 305.42 g/mol. Its IUPAC name is 2,9-dimethyl-6-(pyridin-3-ylmethyl)-1,3,4,5-tetrahydroazepino[4,3-b]indole.

Molecular Properties

Compound Name2,9-dimethyl-6-(pyridin-3-ylmethyl)-1,3,4,5-tetrahydroazepino[4,3-b]indole
PubChem CID58159614
Molecular FormulaC20H23N3
Molecular Weight305.42 g/mol
Exact Mass305.19
IUPAC Name2,9-dimethyl-6-(pyridin-3-ylmethyl)-1,3,4,5-tetrahydroazepino[4,3-b]indole
SMILESCc1ccc2c(c1)c1c(n2Cc2cccnc2)CCCN(C)C1
InChIInChI=1S/C20H23N3/c1-15-7-8-20-17(11-15)18-14-22(2)10-4-6-19(18)23(20)13-16-5-3-9-21-12-16/h3,5,7-9,11-12H,4,6,10,13-14H2,1-2H3
InChIKeyFHRYMTWVTKVGDZ-UHFFFAOYSA-N
XLogP3.77
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,9-dimethyl-6-(pyridin-3-ylmethyl)-1,3,4,5-tetrahydroazepino[4,3-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 2,9-dimethyl-6-(pyridin-3-ylmethyl)-1,3,4,5-tetrahydroazepino[4,3-b]indole?
The IUPAC name of 2,9-dimethyl-6-(pyridin-3-ylmethyl)-1,3,4,5-tetrahydroazepino[4,3-b]indole (CID 58159614) is 2,9-dimethyl-6-(pyridin-3-ylmethyl)-1,3,4,5-tetrahydroazepino[4,3-b]indole.
What is the SMILES notation for 2,9-dimethyl-6-(pyridin-3-ylmethyl)-1,3,4,5-tetrahydroazepino[4,3-b]indole?
The canonical SMILES for 2,9-dimethyl-6-(pyridin-3-ylmethyl)-1,3,4,5-tetrahydroazepino[4,3-b]indole is Cc1ccc2c(c1)c1c(n2Cc2cccnc2)CCCN(C)C1.
What is the InChIKey of 2,9-dimethyl-6-(pyridin-3-ylmethyl)-1,3,4,5-tetrahydroazepino[4,3-b]indole?
The InChIKey is FHRYMTWVTKVGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3/c1-15-7-8-20-17(11-15)18-14-22(2)10-4-6-19(18)23(20)13-16-5-3-9-21-12-16/h3,5,7-9,11-12H,4,6,10,13-14H2,1-2H3.
What are the key properties of 2,9-dimethyl-6-(pyridin-3-ylmethyl)-1,3,4,5-tetrahydroazepino[4,3-b]indole?
2,9-dimethyl-6-(pyridin-3-ylmethyl)-1,3,4,5-tetrahydroazepino[4,3-b]indole has a molecular weight of 305.42 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-dimethyl-6-(pyridin-3-ylmethyl)-1,3,4,5-tetrahydroazepino[4,3-b]indole is sourced from PubChem (CID 58159614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).