1-(3-chlorobenzoyl)-N-(5-oxopyrrolidin-3-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

C20H24ClN3O3 — CID 154856551

IUPAC1-(3-chlorobenzoyl)-N-(5-oxopyrrolidin-3-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESO=C1CC(NC(=O)C2CC3CCCCC3N2C(=O)c2cccc(Cl)c2)CN1
InChIInChI=1S/C20H24ClN3O3/c21-14-6-3-5-13(8-14)20(27)24-16-7-2-1-4-12(16)9-17(24)19(26)23-15-10-18(25)22-11-15/h3,5-6,8,12,15-17H,1-2,4,7,9-11H2,(H,22,25)(H,23,26)
InChIKeyCEOOCTFHGPFRLN-UHFFFAOYSA-N
MW389.88 g/mol
LogP2.12
Rot. Bonds3

About 1-(3-chlorobenzoyl)-N-(5-oxopyrrolidin-3-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

1-(3-chlorobenzoyl)-N-(5-oxopyrrolidin-3-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (PubChem CID 154856551) has the molecular formula C20H24ClN3O3 and a molecular weight of 389.88 g/mol. Its IUPAC name is 1-(3-chlorobenzoyl)-N-(5-oxopyrrolidin-3-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.

Molecular Properties

Compound Name1-(3-chlorobenzoyl)-N-(5-oxopyrrolidin-3-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
PubChem CID154856551
Molecular FormulaC20H24ClN3O3
Molecular Weight389.88 g/mol
Exact Mass389.15
IUPAC Name1-(3-chlorobenzoyl)-N-(5-oxopyrrolidin-3-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESO=C1CC(NC(=O)C2CC3CCCCC3N2C(=O)c2cccc(Cl)c2)CN1
InChIInChI=1S/C20H24ClN3O3/c21-14-6-3-5-13(8-14)20(27)24-16-7-2-1-4-12(16)9-17(24)19(26)23-15-10-18(25)22-11-15/h3,5-6,8,12,15-17H,1-2,4,7,9-11H2,(H,22,25)(H,23,26)
InChIKeyCEOOCTFHGPFRLN-UHFFFAOYSA-N
XLogP2.12
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.88
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chlorobenzoyl)-N-piperidin-3-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride
CID 119425030
(2S,3aS,7aS)-1-(3-chlorobenzoyl)-N-(3-oxo-1,2-dihydroinden-1-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 154849388
(2R,3aS,7aR)-1-(3-chlorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 51703815
(2S,3aS,7aS)-1-(3-chlorobenzoyl)-N-(cyclopentylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 98766911
1-(3-chlorobenzoyl)-N-[(2-pyrrolidin-1-ylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 55979650
(2S,3aR,7aR)-1-(3-chlorobenzoyl)-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 124736222
1-(3-chlorobenzoyl)-N-[(3-cyanophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 55740460
7-[(2S,3aS,7aS)-1-(3-chlorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 154849833
1-(naphthalene-2-carbonyl)-N-pyrrolidin-3-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride
CID 119451739
(2S)-1-(3,5-dichlorobenzoyl)-N-[(3R)-5-oxopyrrolidin-3-yl]pyrrolidine-2-carboxamide
CID 97341964
1-(3-chlorobenzoyl)-N-(4-morpholin-4-ylbutan-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 86950918
1-(3-chlorobenzoyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 56510321

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorobenzoyl)-N-(5-oxopyrrolidin-3-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The IUPAC name of 1-(3-chlorobenzoyl)-N-(5-oxopyrrolidin-3-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (CID 154856551) is 1-(3-chlorobenzoyl)-N-(5-oxopyrrolidin-3-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.
What is the SMILES notation for 1-(3-chlorobenzoyl)-N-(5-oxopyrrolidin-3-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The canonical SMILES for 1-(3-chlorobenzoyl)-N-(5-oxopyrrolidin-3-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is O=C1CC(NC(=O)C2CC3CCCCC3N2C(=O)c2cccc(Cl)c2)CN1.
What is the InChIKey of 1-(3-chlorobenzoyl)-N-(5-oxopyrrolidin-3-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The InChIKey is CEOOCTFHGPFRLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O3/c21-14-6-3-5-13(8-14)20(27)24-16-7-2-1-4-12(16)9-17(24)19(26)23-15-10-18(25)22-11-15/h3,5-6,8,12,15-17H,1-2,4,7,9-11H2,(H,22,25)(H,23,26).
What are the key properties of 1-(3-chlorobenzoyl)-N-(5-oxopyrrolidin-3-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
1-(3-chlorobenzoyl)-N-(5-oxopyrrolidin-3-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide has a molecular weight of 389.88 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorobenzoyl)-N-(5-oxopyrrolidin-3-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is sourced from PubChem (CID 154856551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).