2-chloro-N-[(1R)-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 2321184

IUPAC2-chloro-N-[(1R)-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(N[C@H](Cc1c[nH]c2ccccc12)c1nnc2n1CCCCC2)c1ccccc1Cl
InChIInChI=1S/C24H24ClN5O/c25-19-10-5-3-9-18(19)24(31)27-21(14-16-15-26-20-11-6-4-8-17(16)20)23-29-28-22-12-2-1-7-13-30(22)23/h3-6,8-11,15,21,26H,1-2,7,12-14H2,(H,27,31)/t21-/m1/s1
InChIKeyBUJTZUJOKDKHSJ-OAQYLSRUSA-N
MW433.94 g/mol
LogP4.85
Rot. Bonds5

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

2-chloro-N-[(1R)-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 2321184) has the molecular formula C24H24ClN5O and a molecular weight of 433.94 g/mol. Its IUPAC name is 2-chloro-N-[(1R)-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 Name2-chloro-N-[(1R)-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 CID2321184
Molecular FormulaC24H24ClN5O
Molecular Weight433.94 g/mol
Exact Mass433.17
IUPAC Name2-chloro-N-[(1R)-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(N[C@H](Cc1c[nH]c2ccccc12)c1nnc2n1CCCCC2)c1ccccc1Cl
InChIInChI=1S/C24H24ClN5O/c25-19-10-5-3-9-18(19)24(31)27-21(14-16-15-26-20-11-6-4-8-17(16)20)23-29-28-22-12-2-1-7-13-30(22)23/h3-6,8-11,15,21,26H,1-2,7,12-14H2,(H,27,31)/t21-/m1/s1
InChIKeyBUJTZUJOKDKHSJ-OAQYLSRUSA-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 2-chloro-N-[(1R)-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

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Related Compounds

N-[(1R)-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 7740521
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-(1H-indol-3-yl)ethyl]thiophene-2-carboxamide
CID 4962974
3-(diethylsulfamoyl)-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 3627377
(2R)-2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 2304951
3-(1H-indol-3-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 138378454
1-[2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoyl]-N-methylpiperidine-4-carboxamide
CID 55520175
N-[1-(2-acetylhydrazinyl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-chlorobenzamide
CID 43011742
2-(2-chlorophenyl)-N-[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide
CID 37172997
N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-methylbenzamide
CID 110286442
2-chloro-N-[3-(1H-indol-3-yl)-1-oxo-1-(1,3,4-thiadiazol-2-ylamino)propan-2-yl]benzamide
CID 43045761
2-chloro-N-[1-(2-hydroxyethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide
CID 78783619
2-chloro-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
CID 51307423

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1R)-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 2-chloro-N-[(1R)-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 2321184) is 2-chloro-N-[(1R)-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 2-chloro-N-[(1R)-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 2-chloro-N-[(1R)-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(N[C@H](Cc1c[nH]c2ccccc12)c1nnc2n1CCCCC2)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[(1R)-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 BUJTZUJOKDKHSJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H24ClN5O/c25-19-10-5-3-9-18(19)24(31)27-21(14-16-15-26-20-11-6-4-8-17(16)20)23-29-28-22-12-2-1-7-13-30(22)23/h3-6,8-11,15,21,26H,1-2,7,12-14H2,(H,27,31)/t21-/m1/s1.
What are the key properties of 2-chloro-N-[(1R)-2-(1H-indol-3-yl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide?
2-chloro-N-[(1R)-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 2-chloro-N-[(1R)-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 2321184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).