1,4,7-trimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)indole-2-carboxamide

C20H25N5O — CID 46976546

IUPAC1,4,7-trimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)indole-2-carboxamide
SMILESCc1ccc(C)c2c1cc(C(=O)NCc1nnc3n1CCCCC3)n2C
InChIInChI=1S/C20H25N5O/c1-13-8-9-14(2)19-15(13)11-16(24(19)3)20(26)21-12-18-23-22-17-7-5-4-6-10-25(17)18/h8-9,11H,4-7,10,12H2,1-3H3,(H,21,26)
InChIKeyIAIFMDXINMTGOA-UHFFFAOYSA-N
MW351.45 g/mol
LogP3.04
Rot. Bonds3

About 1,4,7-trimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)indole-2-carboxamide

1,4,7-trimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)indole-2-carboxamide (PubChem CID 46976546) has the molecular formula C20H25N5O and a molecular weight of 351.45 g/mol. Its IUPAC name is 1,4,7-trimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)indole-2-carboxamide.

Molecular Properties

Compound Name1,4,7-trimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)indole-2-carboxamide
PubChem CID46976546
Molecular FormulaC20H25N5O
Molecular Weight351.45 g/mol
Exact Mass351.21
IUPAC Name1,4,7-trimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)indole-2-carboxamide
SMILESCc1ccc(C)c2c1cc(C(=O)NCc1nnc3n1CCCCC3)n2C
InChIInChI=1S/C20H25N5O/c1-13-8-9-14(2)19-15(13)11-16(24(19)3)20(26)21-12-18-23-22-17-7-5-4-6-10-25(17)18/h8-9,11H,4-7,10,12H2,1-3H3,(H,21,26)
InChIKeyIAIFMDXINMTGOA-UHFFFAOYSA-N
XLogP3.04
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1,4,7-trimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)indole-2-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

2,3,5,6-tetramethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide
CID 46999266
N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
CID 51185250
N-[2-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)ethyl]-2-phenylacetamide
CID 46524812
3,5-diacetamido-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide
CID 24676695
2-naphthalen-2-yl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide
CID 46524881
3,4-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 17390796
3,4-dipropoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide
CID 51266321
3-fluoro-N-[2-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)ethyl]benzamide
CID 78837123
3-(5-methyl-1,3-dioxoisoindol-2-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)propanamide
CID 51266340
6-chloro-2-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)quinoline-3-carboxamide
CID 46975953
2-ethoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide
CID 46447238
2-(4-methylphenyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide
CID 47017167

Frequently Asked Questions

What is the IUPAC name of 1,4,7-trimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)indole-2-carboxamide?
The IUPAC name of 1,4,7-trimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)indole-2-carboxamide (CID 46976546) is 1,4,7-trimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)indole-2-carboxamide.
What is the SMILES notation for 1,4,7-trimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)indole-2-carboxamide?
The canonical SMILES for 1,4,7-trimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)indole-2-carboxamide is Cc1ccc(C)c2c1cc(C(=O)NCc1nnc3n1CCCCC3)n2C.
What is the InChIKey of 1,4,7-trimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)indole-2-carboxamide?
The InChIKey is IAIFMDXINMTGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O/c1-13-8-9-14(2)19-15(13)11-16(24(19)3)20(26)21-12-18-23-22-17-7-5-4-6-10-25(17)18/h8-9,11H,4-7,10,12H2,1-3H3,(H,21,26).
What are the key properties of 1,4,7-trimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)indole-2-carboxamide?
1,4,7-trimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)indole-2-carboxamide has a molecular weight of 351.45 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,7-trimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)indole-2-carboxamide is sourced from PubChem (CID 46976546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).