N-(3-amino-2-methylpropyl)-1-(2,4-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride

C20H28ClF2N3O2 — CID 119997928

IUPACN-(3-amino-2-methylpropyl)-1-(2,4-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride
SMILESCC(CN)CNC(=O)C1CC2CCCCC2N1C(=O)c1ccc(F)cc1F.Cl
InChIInChI=1S/C20H27F2N3O2.ClH/c1-12(10-23)11-24-19(26)18-8-13-4-2-3-5-17(13)25(18)20(27)15-7-6-14(21)9-16(15)22;/h6-7,9,12-13,17-18H,2-5,8,10-11,23H2,1H3,(H,24,26);1H
InChIKeyYYZPWEMVSBWRBD-UHFFFAOYSA-N
MW415.91 g/mol
LogP2.87
Rot. Bonds5

About N-(3-amino-2-methylpropyl)-1-(2,4-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride

N-(3-amino-2-methylpropyl)-1-(2,4-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride (PubChem CID 119997928) has the molecular formula C20H28ClF2N3O2 and a molecular weight of 415.91 g/mol. Its IUPAC name is N-(3-amino-2-methylpropyl)-1-(2,4-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(3-amino-2-methylpropyl)-1-(2,4-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride
PubChem CID119997928
Molecular FormulaC20H28ClF2N3O2
Molecular Weight415.91 g/mol
Exact Mass415.18
IUPAC NameN-(3-amino-2-methylpropyl)-1-(2,4-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride
SMILESCC(CN)CNC(=O)C1CC2CCCCC2N1C(=O)c1ccc(F)cc1F.Cl
InChIInChI=1S/C20H27F2N3O2.ClH/c1-12(10-23)11-24-19(26)18-8-13-4-2-3-5-17(13)25(18)20(27)15-7-6-14(21)9-16(15)22;/h6-7,9,12-13,17-18H,2-5,8,10-11,23H2,1H3,(H,24,26);1H
InChIKeyYYZPWEMVSBWRBD-UHFFFAOYSA-N
XLogP2.87
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.91
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,4-difluorobenzoyl)-N-piperidin-4-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride
CID 119389834
[3-(aminomethyl)pyrrolidin-1-yl]-[1-(2,4-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methanone
CID 119486758
1-(2,4-difluorobenzoyl)-N-piperidin-4-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 119389835
1-(2,4-difluorobenzoyl)-N-piperidin-3-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride
CID 119428559
(4-aminopiperidin-1-yl)-[1-(2,4-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methanone
CID 119376379
(2S,3aR,7aS)-1-(4-chloro-2-fluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 98731267
1-(2-fluoro-4-methylbenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119169139
(2S,3aS,7aS)-1-[1-(2,4-difluorobenzoyl)piperidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 100853985
N-(3-amino-2-methylpropyl)-2-(3,4-difluorophenyl)cyclopropane-1-carboxamide;hydrochloride
CID 119997140
N-(3-aminopropyl)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride
CID 119406820
N-[2-(3-fluorophenoxy)ethyl]-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 55676479
(4-fluoro-1H-benzimidazol-2-yl)methyl (2S,3aS,7aS)-1-(2,4-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 167774968

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2-methylpropyl)-1-(2,4-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride?
The IUPAC name of N-(3-amino-2-methylpropyl)-1-(2,4-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride (CID 119997928) is N-(3-amino-2-methylpropyl)-1-(2,4-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride.
What is the SMILES notation for N-(3-amino-2-methylpropyl)-1-(2,4-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride?
The canonical SMILES for N-(3-amino-2-methylpropyl)-1-(2,4-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride is CC(CN)CNC(=O)C1CC2CCCCC2N1C(=O)c1ccc(F)cc1F.Cl.
What is the InChIKey of N-(3-amino-2-methylpropyl)-1-(2,4-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride?
The InChIKey is YYZPWEMVSBWRBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F2N3O2.ClH/c1-12(10-23)11-24-19(26)18-8-13-4-2-3-5-17(13)25(18)20(27)15-7-6-14(21)9-16(15)22;/h6-7,9,12-13,17-18H,2-5,8,10-11,23H2,1H3,(H,24,26);1H.
What are the key properties of N-(3-amino-2-methylpropyl)-1-(2,4-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride?
N-(3-amino-2-methylpropyl)-1-(2,4-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride has a molecular weight of 415.91 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2-methylpropyl)-1-(2,4-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride is sourced from PubChem (CID 119997928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).