N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride

C19H31ClN6O2 — CID 119311391

IUPACN-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
SMILESCl.O=C(Nc1ncn(CC(=O)N2CCCCCC2)n1)C1CC2CCCCC2N1
InChIInChI=1S/C19H30N6O2.ClH/c26-17(24-9-5-1-2-6-10-24)12-25-13-20-19(23-25)22-18(27)16-11-14-7-3-4-8-15(14)21-16;/h13-16,21H,1-12H2,(H,22,23,27);1H
InChIKeyOLUGPZFJAYYXRB-UHFFFAOYSA-N
MW410.95 g/mol
LogP1.96
Rot. Bonds4

About N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride

N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride (PubChem CID 119311391) has the molecular formula C19H31ClN6O2 and a molecular weight of 410.95 g/mol. Its IUPAC name is N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
PubChem CID119311391
Molecular FormulaC19H31ClN6O2
Molecular Weight410.95 g/mol
Exact Mass410.22
IUPAC NameN-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
SMILESCl.O=C(Nc1ncn(CC(=O)N2CCCCCC2)n1)C1CC2CCCCC2N1
InChIInChI=1S/C19H30N6O2.ClH/c26-17(24-9-5-1-2-6-10-24)12-25-13-20-19(23-25)22-18(27)16-11-14-7-3-4-8-15(14)21-16;/h13-16,21H,1-12H2,(H,22,23,27);1H
InChIKeyOLUGPZFJAYYXRB-UHFFFAOYSA-N
XLogP1.96
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.95
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride with MolForge

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Related Compounds

N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]piperidine-2-carboxamide
CID 119311390
3-amino-N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]cyclopentane-1-carboxamide;hydrochloride
CID 119762717
N-(2-oxo-2-piperidin-1-ylethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 75482001
N-[4-(azepane-1-carbonylamino)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119310674
2-(4-aminophenyl)-N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]acetamide;hydrochloride
CID 119762713
N-[3-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119284193
2-amino-N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-methylpropanamide
CID 119311396
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl(piperidin-1-yl)methanone
CID 24693158
N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
CID 119836209
N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119938292
(2R)-N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-(cyclopropylmethoxy)propanamide
CID 95280609
N-[4-(2-pyrrolidin-1-ylethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
CID 119862123

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
The IUPAC name of N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride (CID 119311391) is N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
The canonical SMILES for N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride is Cl.O=C(Nc1ncn(CC(=O)N2CCCCCC2)n1)C1CC2CCCCC2N1.
What is the InChIKey of N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
The InChIKey is OLUGPZFJAYYXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6O2.ClH/c26-17(24-9-5-1-2-6-10-24)12-25-13-20-19(23-25)22-18(27)16-11-14-7-3-4-8-15(14)21-16;/h13-16,21H,1-12H2,(H,22,23,27);1H.
What are the key properties of N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride has a molecular weight of 410.95 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride is sourced from PubChem (CID 119311391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).