1-(4-aminobenzoyl)-3,3a,5,6,7,7a-hexahydro-2H-indol-4-one

C15H18N2O2 — CID 70163799

IUPAC1-(4-aminobenzoyl)-3,3a,5,6,7,7a-hexahydro-2H-indol-4-one
SMILESNc1ccc(C(=O)N2CCC3C(=O)CCCC32)cc1
InChIInChI=1S/C15H18N2O2/c16-11-6-4-10(5-7-11)15(19)17-9-8-12-13(17)2-1-3-14(12)18/h4-7,12-13H,1-3,8-9,16H2
InChIKeyGQUYSNOUOLFDHL-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.85
Rot. Bonds1

About 1-(4-aminobenzoyl)-3,3a,5,6,7,7a-hexahydro-2H-indol-4-one

1-(4-aminobenzoyl)-3,3a,5,6,7,7a-hexahydro-2H-indol-4-one (PubChem CID 70163799) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 1-(4-aminobenzoyl)-3,3a,5,6,7,7a-hexahydro-2H-indol-4-one.

Molecular Properties

Compound Name1-(4-aminobenzoyl)-3,3a,5,6,7,7a-hexahydro-2H-indol-4-one
PubChem CID70163799
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name1-(4-aminobenzoyl)-3,3a,5,6,7,7a-hexahydro-2H-indol-4-one
SMILESNc1ccc(C(=O)N2CCC3C(=O)CCCC32)cc1
InChIInChI=1S/C15H18N2O2/c16-11-6-4-10(5-7-11)15(19)17-9-8-12-13(17)2-1-3-14(12)18/h4-7,12-13H,1-3,8-9,16H2
InChIKeyGQUYSNOUOLFDHL-UHFFFAOYSA-N
XLogP1.85
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[1-(4-chlorobenzoyl)piperidin-2-yl]cyclopentan-1-one
CID 79538176
2-[1-(4-bromobenzoyl)pyrrolidin-2-yl]cyclohexan-1-one
CID 79539470
(4aS,8aR)-1-benzoyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one
CID 754278
2-[1-(3,5-dimethylbenzoyl)pyrrolidin-2-yl]cyclopentan-1-one
CID 79538753
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-aminophenyl)methanone
CID 90935623
2-[1-(4-bromo-3-hydroxybenzoyl)pyrrolidin-2-yl]cyclopentan-1-one
CID 103957729
2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl-(4-aminophenyl)methanone
CID 67224597
[(4aR,10bS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(4-aminophenyl)methanone
CID 67224595
[4-[2-(2-oxocyclohexyl)azepane-1-carbonyl]phenyl]methylurea
CID 102559378
1-(cyclodecapentaenecarbonyl)-7-phosphanyl-3,4a,5,6,8,9,10,10a-octahydro-2H-pyrido[3,2-d]azocin-4-one
CID 135135287
2-[1-(3-bromobenzoyl)pyrrolidin-2-yl]cyclopentan-1-one
CID 79548256
(4aR,8aS)-1-[4-(benzenesulfonyl)benzoyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one
CID 1269766

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminobenzoyl)-3,3a,5,6,7,7a-hexahydro-2H-indol-4-one?
The IUPAC name of 1-(4-aminobenzoyl)-3,3a,5,6,7,7a-hexahydro-2H-indol-4-one (CID 70163799) is 1-(4-aminobenzoyl)-3,3a,5,6,7,7a-hexahydro-2H-indol-4-one.
What is the SMILES notation for 1-(4-aminobenzoyl)-3,3a,5,6,7,7a-hexahydro-2H-indol-4-one?
The canonical SMILES for 1-(4-aminobenzoyl)-3,3a,5,6,7,7a-hexahydro-2H-indol-4-one is Nc1ccc(C(=O)N2CCC3C(=O)CCCC32)cc1.
What is the InChIKey of 1-(4-aminobenzoyl)-3,3a,5,6,7,7a-hexahydro-2H-indol-4-one?
The InChIKey is GQUYSNOUOLFDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c16-11-6-4-10(5-7-11)15(19)17-9-8-12-13(17)2-1-3-14(12)18/h4-7,12-13H,1-3,8-9,16H2.
What are the key properties of 1-(4-aminobenzoyl)-3,3a,5,6,7,7a-hexahydro-2H-indol-4-one?
1-(4-aminobenzoyl)-3,3a,5,6,7,7a-hexahydro-2H-indol-4-one has a molecular weight of 258.32 g/mol, XLogP of 1.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminobenzoyl)-3,3a,5,6,7,7a-hexahydro-2H-indol-4-one is sourced from PubChem (CID 70163799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).