N-[(1S)-1-(3-chlorophenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide

C17H23ClN2O — CID 81370211

IUPACN-[(1S)-1-(3-chlorophenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESC[C@H](NC(=O)C1CC2CCCCC2N1)c1cccc(Cl)c1
InChIInChI=1S/C17H23ClN2O/c1-11(12-6-4-7-14(18)9-12)19-17(21)16-10-13-5-2-3-8-15(13)20-16/h4,6-7,9,11,13,15-16,20H,2-3,5,8,10H2,1H3,(H,19,21)/t11-,13?,15?,16?/m0/s1
InChIKeyIQJTVQGVPBSDAI-VHBBEVCXSA-N
MW306.84 g/mol
LogP3.44
Rot. Bonds3

About N-[(1S)-1-(3-chlorophenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide

N-[(1S)-1-(3-chlorophenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (PubChem CID 81370211) has the molecular formula C17H23ClN2O and a molecular weight of 306.84 g/mol. Its IUPAC name is N-[(1S)-1-(3-chlorophenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(3-chlorophenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
PubChem CID81370211
Molecular FormulaC17H23ClN2O
Molecular Weight306.84 g/mol
Exact Mass306.15
IUPAC NameN-[(1S)-1-(3-chlorophenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESC[C@H](NC(=O)C1CC2CCCCC2N1)c1cccc(Cl)c1
InChIInChI=1S/C17H23ClN2O/c1-11(12-6-4-7-14(18)9-12)19-17(21)16-10-13-5-2-3-8-15(13)20-16/h4,6-7,9,11,13,15-16,20H,2-3,5,8,10H2,1H3,(H,19,21)/t11-,13?,15?,16?/m0/s1
InChIKeyIQJTVQGVPBSDAI-VHBBEVCXSA-N
XLogP3.44
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.84
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-[3-(methylsulfamoyl)phenyl]ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119316345
N-[(1R)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119344303
N-[1-(3-pyrazol-1-ylphenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119326566
N-[1-[3-(2-oxopyrrolidin-1-yl)phenyl]ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119307536
N-[(1R)-1-(3-chlorophenyl)ethyl]azepane-2-carboxamide
CID 81371968
N-[1-(4-methoxyphenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119280185
N-[1-(2,6-difluorophenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119285511
N-[1-(3-chlorophenyl)ethyl]-4-methylpiperidine-2-carboxamide
CID 114423587
N-[(3-chlorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 43515239
N-[1-(5-methylfuran-2-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 43703395
N-(4-hydroxy-4-phenylbutan-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119337585
N-[(1R)-1-(3-chlorophenyl)ethyl]-5-pyridin-4-ylpyrazolidine-3-carboxamide
CID 155921726

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-chlorophenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The IUPAC name of N-[(1S)-1-(3-chlorophenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (CID 81370211) is N-[(1S)-1-(3-chlorophenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(1S)-1-(3-chlorophenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The canonical SMILES for N-[(1S)-1-(3-chlorophenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is C[C@H](NC(=O)C1CC2CCCCC2N1)c1cccc(Cl)c1.
What is the InChIKey of N-[(1S)-1-(3-chlorophenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The InChIKey is IQJTVQGVPBSDAI-VHBBEVCXSA-N. The full InChI is InChI=1S/C17H23ClN2O/c1-11(12-6-4-7-14(18)9-12)19-17(21)16-10-13-5-2-3-8-15(13)20-16/h4,6-7,9,11,13,15-16,20H,2-3,5,8,10H2,1H3,(H,19,21)/t11-,13?,15?,16?/m0/s1.
What are the key properties of N-[(1S)-1-(3-chlorophenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
N-[(1S)-1-(3-chlorophenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide has a molecular weight of 306.84 g/mol, XLogP of 3.44, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-chlorophenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is sourced from PubChem (CID 81370211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).