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

C21H29N3O2 — CID 119307536

IUPACN-[1-[3-(2-oxopyrrolidin-1-yl)phenyl]ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESCC(NC(=O)C1CC2CCCCC2N1)c1cccc(N2CCCC2=O)c1
InChIInChI=1S/C21H29N3O2/c1-14(15-7-4-8-17(12-15)24-11-5-10-20(24)25)22-21(26)19-13-16-6-2-3-9-18(16)23-19/h4,7-8,12,14,16,18-19,23H,2-3,5-6,9-11,13H2,1H3,(H,22,26)
InChIKeyIEVWOIDLAGAMQF-UHFFFAOYSA-N
MW355.48 g/mol
LogP2.91
Rot. Bonds4

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

N-[1-[3-(2-oxopyrrolidin-1-yl)phenyl]ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (PubChem CID 119307536) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is N-[1-[3-(2-oxopyrrolidin-1-yl)phenyl]ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[1-[3-(2-oxopyrrolidin-1-yl)phenyl]ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
PubChem CID119307536
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC NameN-[1-[3-(2-oxopyrrolidin-1-yl)phenyl]ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESCC(NC(=O)C1CC2CCCCC2N1)c1cccc(N2CCCC2=O)c1
InChIInChI=1S/C21H29N3O2/c1-14(15-7-4-8-17(12-15)24-11-5-10-20(24)25)22-21(26)19-13-16-6-2-3-9-18(16)23-19/h4,7-8,12,14,16,18-19,23H,2-3,5-6,9-11,13H2,1H3,(H,22,26)
InChIKeyIEVWOIDLAGAMQF-UHFFFAOYSA-N
XLogP2.91
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119307498
N-[1-(3-pyrazol-1-ylphenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119326566
N-[(1S)-1-(3-chlorophenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 81370211
(2S)-N-[(1R)-1-[3-(2-oxopyrrolidin-1-yl)phenyl]ethyl]oxolane-2-carboxamide
CID 95242893
N-[1-[3-(methylsulfamoyl)phenyl]ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119316345
2-amino-2-methyl-N-[1-[3-(2-oxopyrrolidin-1-yl)phenyl]ethyl]propanamide;hydrochloride
CID 119307539
2-(cyclopropylmethylamino)-N-[1-[3-(2-oxopyrrolidin-1-yl)phenyl]ethyl]acetamide
CID 119755997
2-amino-N-[1-[3-(2-oxopyrrolidin-1-yl)phenyl]ethyl]-2-phenylacetamide
CID 119307558
(2S)-2-amino-4-methyl-N-[1-[3-(2-oxopyrrolidin-1-yl)phenyl]ethyl]pentanamide;hydrochloride
CID 119756026
N-[1-(4-methoxyphenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119280185
1-[3-[(1S)-1-(cyclohexylmethylamino)ethyl]phenyl]pyrrolidin-2-one
CID 124692957
N-[1-(2,6-difluorophenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119285511

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(2-oxopyrrolidin-1-yl)phenyl]ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The IUPAC name of N-[1-[3-(2-oxopyrrolidin-1-yl)phenyl]ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (CID 119307536) is N-[1-[3-(2-oxopyrrolidin-1-yl)phenyl]ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.
What is the SMILES notation for N-[1-[3-(2-oxopyrrolidin-1-yl)phenyl]ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The canonical SMILES for N-[1-[3-(2-oxopyrrolidin-1-yl)phenyl]ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is CC(NC(=O)C1CC2CCCCC2N1)c1cccc(N2CCCC2=O)c1.
What is the InChIKey of N-[1-[3-(2-oxopyrrolidin-1-yl)phenyl]ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The InChIKey is IEVWOIDLAGAMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-14(15-7-4-8-17(12-15)24-11-5-10-20(24)25)22-21(26)19-13-16-6-2-3-9-18(16)23-19/h4,7-8,12,14,16,18-19,23H,2-3,5-6,9-11,13H2,1H3,(H,22,26).
What are the key properties of N-[1-[3-(2-oxopyrrolidin-1-yl)phenyl]ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
N-[1-[3-(2-oxopyrrolidin-1-yl)phenyl]ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide has a molecular weight of 355.48 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(2-oxopyrrolidin-1-yl)phenyl]ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is sourced from PubChem (CID 119307536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).