1-benzoyl-N-[3-(methylamino)propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride

C20H30ClN3O2 — CID 119431726

IUPAC1-benzoyl-N-[3-(methylamino)propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride
SMILESCNCCCNC(=O)C1CC2CCCCC2N1C(=O)c1ccccc1.Cl
InChIInChI=1S/C20H29N3O2.ClH/c1-21-12-7-13-22-19(24)18-14-16-10-5-6-11-17(16)23(18)20(25)15-8-3-2-4-9-15;/h2-4,8-9,16-18,21H,5-7,10-14H2,1H3,(H,22,24);1H
InChIKeyYABAYDBKSJGMQX-UHFFFAOYSA-N
MW379.93 g/mol
LogP2.61
Rot. Bonds6

About 1-benzoyl-N-[3-(methylamino)propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride

1-benzoyl-N-[3-(methylamino)propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride (PubChem CID 119431726) has the molecular formula C20H30ClN3O2 and a molecular weight of 379.93 g/mol. Its IUPAC name is 1-benzoyl-N-[3-(methylamino)propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-benzoyl-N-[3-(methylamino)propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride
PubChem CID119431726
Molecular FormulaC20H30ClN3O2
Molecular Weight379.93 g/mol
Exact Mass379.20
IUPAC Name1-benzoyl-N-[3-(methylamino)propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride
SMILESCNCCCNC(=O)C1CC2CCCCC2N1C(=O)c1ccccc1.Cl
InChIInChI=1S/C20H29N3O2.ClH/c1-21-12-7-13-22-19(24)18-14-16-10-5-6-11-17(16)23(18)20(25)15-8-3-2-4-9-15;/h2-4,8-9,16-18,21H,5-7,10-14H2,1H3,(H,22,24);1H
InChIKeyYABAYDBKSJGMQX-UHFFFAOYSA-N
XLogP2.61
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.93
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-benzoyl-N-[3-(methylamino)propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride with MolForge

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Related Compounds

N-(3-aminopropyl)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride
CID 119406820
3-[[(2S,3aS,7aR)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]propanoic acid
CID 129466820
1-(4-chlorobenzoyl)-N-[2-(methylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 119503753
methyl 2-[[(2S,3aR,7aR)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]acetate
CID 124776472
N-(3-aminopropyl)-1-(4-chlorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride
CID 119408430
1-benzoyl-N-(2-piperidin-3-ylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride
CID 119557144
(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119544723
methyl (2S,3aS,7aS)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 11162004
2-[(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl)amino]propanoic acid
CID 119225256
N-[2-(ethylamino)ethyl]-1-(naphthalene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride
CID 119506894
1-benzoyl-N-(1-phenylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 112805006
(2S,4S)-3-benzoyl-2-cyclohexyl-N-pentyl-1,3-thiazolidine-4-carboxamide
CID 7355982

Frequently Asked Questions

What is the IUPAC name of 1-benzoyl-N-[3-(methylamino)propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride?
The IUPAC name of 1-benzoyl-N-[3-(methylamino)propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride (CID 119431726) is 1-benzoyl-N-[3-(methylamino)propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride.
What is the SMILES notation for 1-benzoyl-N-[3-(methylamino)propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride?
The canonical SMILES for 1-benzoyl-N-[3-(methylamino)propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride is CNCCCNC(=O)C1CC2CCCCC2N1C(=O)c1ccccc1.Cl.
What is the InChIKey of 1-benzoyl-N-[3-(methylamino)propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride?
The InChIKey is YABAYDBKSJGMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2.ClH/c1-21-12-7-13-22-19(24)18-14-16-10-5-6-11-17(16)23(18)20(25)15-8-3-2-4-9-15;/h2-4,8-9,16-18,21H,5-7,10-14H2,1H3,(H,22,24);1H.
What are the key properties of 1-benzoyl-N-[3-(methylamino)propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride?
1-benzoyl-N-[3-(methylamino)propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride has a molecular weight of 379.93 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzoyl-N-[3-(methylamino)propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride is sourced from PubChem (CID 119431726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).