(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

C25H25ClN2O3 — CID 154849388

IUPAC(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
SMILESO=C1CC(NC(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3N2C(=O)c2cccc(Cl)c2)c2ccccc21
InChIInChI=1S/C25H25ClN2O3/c26-17-8-5-7-16(12-17)25(31)28-21-11-4-1-6-15(21)13-22(28)24(30)27-20-14-23(29)19-10-3-2-9-18(19)20/h2-3,5,7-10,12,15,20-22H,1,4,6,11,13-14H2,(H,27,30)/t15-,20?,21-,22-/m0/s1
InChIKeySWTOAPNHBVQCFW-HEHDTWMNSA-N
MW436.94 g/mol
LogP4.56
Rot. Bonds3

About (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

(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 (PubChem CID 154849388) has the molecular formula C25H25ClN2O3 and a molecular weight of 436.94 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID154849388
Molecular FormulaC25H25ClN2O3
Molecular Weight436.94 g/mol
Exact Mass436.16
IUPAC Name(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
SMILESO=C1CC(NC(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3N2C(=O)c2cccc(Cl)c2)c2ccccc21
InChIInChI=1S/C25H25ClN2O3/c26-17-8-5-7-16(12-17)25(31)28-21-11-4-1-6-15(21)13-22(28)24(30)27-20-14-23(29)19-10-3-2-9-18(19)20/h2-3,5,7-10,12,15,20-22H,1,4,6,11,13-14H2,(H,27,30)/t15-,20?,21-,22-/m0/s1
InChIKeySWTOAPNHBVQCFW-HEHDTWMNSA-N
XLogP4.56
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.94
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

1-(3-chlorobenzoyl)-N-(5-oxopyrrolidin-3-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 154856551
(2R,3aS,7aR)-1-(3-chlorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 51703815
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-(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
1-(3-chlorobenzoyl)-N-(4-morpholin-4-ylbutan-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 86950918
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
tert-butyl (2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 59415460
1-(3-chlorobenzoyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 56510321
1-(naphthalene-2-carbonyl)-N-pyrrolidin-3-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride
CID 119451739

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1CC(NC(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3N2C(=O)c2cccc(Cl)c2)c2ccccc21.
What is the InChIKey of (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?
The InChIKey is SWTOAPNHBVQCFW-HEHDTWMNSA-N. The full InChI is InChI=1S/C25H25ClN2O3/c26-17-8-5-7-16(12-17)25(31)28-21-11-4-1-6-15(21)13-22(28)24(30)27-20-14-23(29)19-10-3-2-9-18(19)20/h2-3,5,7-10,12,15,20-22H,1,4,6,11,13-14H2,(H,27,30)/t15-,20?,21-,22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 436.94 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 154849388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).