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

C17H23ClN6O — CID 119276450

IUPACN-[3-(1-methyltetrazol-5-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
SMILESCl.Cn1nnnc1-c1cccc(NC(=O)C2CC3CCCCC3N2)c1
InChIInChI=1S/C17H22N6O.ClH/c1-23-16(20-21-22-23)12-6-4-7-13(9-12)18-17(24)15-10-11-5-2-3-8-14(11)19-15;/h4,6-7,9,11,14-15,19H,2-3,5,8,10H2,1H3,(H,18,24);1H
InChIKeySHYVRXUWDAHCLF-UHFFFAOYSA-N
MW362.87 g/mol
LogP2.16
Rot. Bonds3

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

N-[3-(1-methyltetrazol-5-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride (PubChem CID 119276450) has the molecular formula C17H23ClN6O and a molecular weight of 362.87 g/mol. Its IUPAC name is N-[3-(1-methyltetrazol-5-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(1-methyltetrazol-5-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
PubChem CID119276450
Molecular FormulaC17H23ClN6O
Molecular Weight362.87 g/mol
Exact Mass362.16
IUPAC NameN-[3-(1-methyltetrazol-5-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
SMILESCl.Cn1nnnc1-c1cccc(NC(=O)C2CC3CCCCC3N2)c1
InChIInChI=1S/C17H22N6O.ClH/c1-23-16(20-21-22-23)12-6-4-7-13(9-12)18-17(24)15-10-11-5-2-3-8-14(11)19-15;/h4,6-7,9,11,14-15,19H,2-3,5,8,10H2,1H3,(H,18,24);1H
InChIKeySHYVRXUWDAHCLF-UHFFFAOYSA-N
XLogP2.16
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.87
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
CID 119856952
N-(3-methylphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 24699251
(2S)-N-[3-(1-methyltetrazol-5-yl)phenyl]pyrrolidine-2-carboxamide
CID 61177985
N-[3-(2-methylpyrimidin-4-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119280482
N-[3-(2-methoxyphenyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119281223
N-(3-carbamoyl-4-methylphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119316558
(1R,2S,4S)-N-[3-(1-methyltetrazol-5-yl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 98341302
3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)benzoic acid
CID 61157479
N-[4-methoxy-3-(5-methyltetrazol-1-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119313704
N-(3,5-dimethylphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119263211
N-(4-carbamoyl-3-methylphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119318631
1-N-[3-(1-methyltetrazol-5-yl)phenyl]-3-N-phenylpiperidine-1,3-dicarboxamide
CID 47033241

Frequently Asked Questions

What is the IUPAC name of N-[3-(1-methyltetrazol-5-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
The IUPAC name of N-[3-(1-methyltetrazol-5-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride (CID 119276450) is N-[3-(1-methyltetrazol-5-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[3-(1-methyltetrazol-5-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
The canonical SMILES for N-[3-(1-methyltetrazol-5-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride is Cl.Cn1nnnc1-c1cccc(NC(=O)C2CC3CCCCC3N2)c1.
What is the InChIKey of N-[3-(1-methyltetrazol-5-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
The InChIKey is SHYVRXUWDAHCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O.ClH/c1-23-16(20-21-22-23)12-6-4-7-13(9-12)18-17(24)15-10-11-5-2-3-8-14(11)19-15;/h4,6-7,9,11,14-15,19H,2-3,5,8,10H2,1H3,(H,18,24);1H.
What are the key properties of N-[3-(1-methyltetrazol-5-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
N-[3-(1-methyltetrazol-5-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride has a molecular weight of 362.87 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-methyltetrazol-5-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride is sourced from PubChem (CID 119276450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).