4-chloro-N-[2-(1H-indol-3-yl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide

C24H24ClN5O — CID 4249305

IUPAC4-chloro-N-[2-(1H-indol-3-yl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
SMILESO=C(NC(Cc1c[nH]c2ccccc12)c1nnc2n1CCCCC2)c1ccc(Cl)cc1
InChIInChI=1S/C24H24ClN5O/c25-18-11-9-16(10-12-18)24(31)27-21(14-17-15-26-20-7-4-3-6-19(17)20)23-29-28-22-8-2-1-5-13-30(22)23/h3-4,6-7,9-12,15,21,26H,1-2,5,8,13-14H2,(H,27,31)
InChIKeyVZZWBMBAXOFQMQ-UHFFFAOYSA-N
MW433.94 g/mol
LogP4.85
Rot. Bonds5

About 4-chloro-N-[2-(1H-indol-3-yl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide

4-chloro-N-[2-(1H-indol-3-yl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide (PubChem CID 4249305) has the molecular formula C24H24ClN5O and a molecular weight of 433.94 g/mol. Its IUPAC name is 4-chloro-N-[2-(1H-indol-3-yl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[2-(1H-indol-3-yl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
PubChem CID4249305
Molecular FormulaC24H24ClN5O
Molecular Weight433.94 g/mol
Exact Mass433.17
IUPAC Name4-chloro-N-[2-(1H-indol-3-yl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
SMILESO=C(NC(Cc1c[nH]c2ccccc12)c1nnc2n1CCCCC2)c1ccc(Cl)cc1
InChIInChI=1S/C24H24ClN5O/c25-18-11-9-16(10-12-18)24(31)27-21(14-17-15-26-20-7-4-3-6-19(17)20)23-29-28-22-8-2-1-5-13-30(22)23/h3-4,6-7,9-12,15,21,26H,1-2,5,8,13-14H2,(H,27,31)
InChIKeyVZZWBMBAXOFQMQ-UHFFFAOYSA-N
XLogP4.85
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.94
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-chloro-N-[2-(1H-indol-3-yl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide 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 4-chloro-N-[2-(1H-indol-3-yl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide?
The IUPAC name of 4-chloro-N-[2-(1H-indol-3-yl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide (CID 4249305) is 4-chloro-N-[2-(1H-indol-3-yl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide.
What is the SMILES notation for 4-chloro-N-[2-(1H-indol-3-yl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide?
The canonical SMILES for 4-chloro-N-[2-(1H-indol-3-yl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide is O=C(NC(Cc1c[nH]c2ccccc12)c1nnc2n1CCCCC2)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[2-(1H-indol-3-yl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide?
The InChIKey is VZZWBMBAXOFQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN5O/c25-18-11-9-16(10-12-18)24(31)27-21(14-17-15-26-20-7-4-3-6-19(17)20)23-29-28-22-8-2-1-5-13-30(22)23/h3-4,6-7,9-12,15,21,26H,1-2,5,8,13-14H2,(H,27,31).
What are the key properties of 4-chloro-N-[2-(1H-indol-3-yl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide?
4-chloro-N-[2-(1H-indol-3-yl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide has a molecular weight of 433.94 g/mol, XLogP of 4.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(1H-indol-3-yl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide is sourced from PubChem (CID 4249305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).