1-(3-chlorobenzoyl)-N-[(2-pyrrolidin-1-ylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

C27H32ClN3O2 — CID 55979650

IUPAC1-(3-chlorobenzoyl)-N-[(2-pyrrolidin-1-ylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESO=C(NCc1ccccc1N1CCCC1)C1CC2CCCCC2N1C(=O)c1cccc(Cl)c1
InChIInChI=1S/C27H32ClN3O2/c28-22-11-7-10-20(16-22)27(33)31-24-13-4-1-8-19(24)17-25(31)26(32)29-18-21-9-2-3-12-23(21)30-14-5-6-15-30/h2-3,7,9-12,16,19,24-25H,1,4-6,8,13-15,17-18H2,(H,29,32)
InChIKeyOAUCBAXRQMXDRR-UHFFFAOYSA-N
MW466.03 g/mol
LogP5.03
Rot. Bonds5

About 1-(3-chlorobenzoyl)-N-[(2-pyrrolidin-1-ylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

1-(3-chlorobenzoyl)-N-[(2-pyrrolidin-1-ylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (PubChem CID 55979650) has the molecular formula C27H32ClN3O2 and a molecular weight of 466.03 g/mol. Its IUPAC name is 1-(3-chlorobenzoyl)-N-[(2-pyrrolidin-1-ylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.

Molecular Properties

Compound Name1-(3-chlorobenzoyl)-N-[(2-pyrrolidin-1-ylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
PubChem CID55979650
Molecular FormulaC27H32ClN3O2
Molecular Weight466.03 g/mol
Exact Mass465.22
IUPAC Name1-(3-chlorobenzoyl)-N-[(2-pyrrolidin-1-ylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESO=C(NCc1ccccc1N1CCCC1)C1CC2CCCCC2N1C(=O)c1cccc(Cl)c1
InChIInChI=1S/C27H32ClN3O2/c28-22-11-7-10-20(16-22)27(33)31-24-13-4-1-8-19(24)17-25(31)26(32)29-18-21-9-2-3-12-23(21)30-14-5-6-15-30/h2-3,7,9-12,16,19,24-25H,1,4-6,8,13-15,17-18H2,(H,29,32)
InChIKeyOAUCBAXRQMXDRR-UHFFFAOYSA-N
XLogP5.03
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.03
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3aS,7aS)-1-(3-chlorobenzoyl)-N-(cyclopentylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 98766911
(2R,3aS,7aR)-1-(3-chlorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 51703815
1-(3-chlorobenzoyl)-N-[(3-cyanophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 55740460
(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
(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-(5-oxopyrrolidin-3-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 154856551
1-(3-chlorobenzoyl)-N-piperidin-3-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride
CID 119425030
1-benzoyl-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 56579721
1-(3-chlorobenzoyl)-N-(4-morpholin-4-ylbutan-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 86950918
3-[[(2S,3aS,7aR)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]propanoic acid
CID 129466820
(2S,3aS,7aS)-N-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-1-(naphthalene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 166373925
methyl 2-[[(2S,3aR,7aR)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]acetate
CID 124776472

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorobenzoyl)-N-[(2-pyrrolidin-1-ylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The IUPAC name of 1-(3-chlorobenzoyl)-N-[(2-pyrrolidin-1-ylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (CID 55979650) is 1-(3-chlorobenzoyl)-N-[(2-pyrrolidin-1-ylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.
What is the SMILES notation for 1-(3-chlorobenzoyl)-N-[(2-pyrrolidin-1-ylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The canonical SMILES for 1-(3-chlorobenzoyl)-N-[(2-pyrrolidin-1-ylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is O=C(NCc1ccccc1N1CCCC1)C1CC2CCCCC2N1C(=O)c1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorobenzoyl)-N-[(2-pyrrolidin-1-ylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The InChIKey is OAUCBAXRQMXDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN3O2/c28-22-11-7-10-20(16-22)27(33)31-24-13-4-1-8-19(24)17-25(31)26(32)29-18-21-9-2-3-12-23(21)30-14-5-6-15-30/h2-3,7,9-12,16,19,24-25H,1,4-6,8,13-15,17-18H2,(H,29,32).
What are the key properties of 1-(3-chlorobenzoyl)-N-[(2-pyrrolidin-1-ylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
1-(3-chlorobenzoyl)-N-[(2-pyrrolidin-1-ylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide has a molecular weight of 466.03 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorobenzoyl)-N-[(2-pyrrolidin-1-ylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is sourced from PubChem (CID 55979650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).