N-(3-aminopropyl)-1-(4-chlorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride

C19H27Cl2N3O2 — CID 119408430

IUPACN-(3-aminopropyl)-1-(4-chlorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride
SMILESCl.NCCCNC(=O)C1CC2CCCCC2N1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H26ClN3O2.ClH/c20-15-8-6-13(7-9-15)19(25)23-16-5-2-1-4-14(16)12-17(23)18(24)22-11-3-10-21;/h6-9,14,16-17H,1-5,10-12,21H2,(H,22,24);1H
InChIKeyJIXOEKUHBJLQAM-UHFFFAOYSA-N
MW400.35 g/mol
LogP3.00
Rot. Bonds5

About N-(3-aminopropyl)-1-(4-chlorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride

N-(3-aminopropyl)-1-(4-chlorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride (PubChem CID 119408430) has the molecular formula C19H27Cl2N3O2 and a molecular weight of 400.35 g/mol. Its IUPAC name is N-(3-aminopropyl)-1-(4-chlorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(3-aminopropyl)-1-(4-chlorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride
PubChem CID119408430
Molecular FormulaC19H27Cl2N3O2
Molecular Weight400.35 g/mol
Exact Mass399.15
IUPAC NameN-(3-aminopropyl)-1-(4-chlorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride
SMILESCl.NCCCNC(=O)C1CC2CCCCC2N1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H26ClN3O2.ClH/c20-15-8-6-13(7-9-15)19(25)23-16-5-2-1-4-14(16)12-17(23)18(24)22-11-3-10-21;/h6-9,14,16-17H,1-5,10-12,21H2,(H,22,24);1H
InChIKeyJIXOEKUHBJLQAM-UHFFFAOYSA-N
XLogP3.00
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.35
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(3-aminopropyl)-1-(4-chlorobenzoyl)-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
1-(4-chlorobenzoyl)-N-[2-(methylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 119503753
1-benzoyl-N-[3-(methylamino)propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride
CID 119431726
3-[[(2S,3aS,7aR)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]propanoic acid
CID 129466820
N-(3-aminopropyl)-3-(4-chlorobenzoyl)-1,3-thiazolidine-4-carboxamide;hydrochloride
CID 119407342
3-(4-chlorobenzoyl)-2-cyclohexyl-N-(3-methoxypropyl)-1,3-thiazolidine-4-carboxamide
CID 42744147
(2S,3aS,7aS)-1-(3-chlorobenzoyl)-N-(cyclopentylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 98766911
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-(2-piperidin-3-ylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride
CID 119557144
methyl 2-[[(2S,3aR,7aR)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]acetate
CID 124776472
1-(3-chlorobenzoyl)-N-[(3-cyanophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 55740460
1-(3-chlorobenzoyl)-N-[(2-pyrrolidin-1-ylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 55979650

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-1-(4-chlorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride?
The IUPAC name of N-(3-aminopropyl)-1-(4-chlorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride (CID 119408430) is N-(3-aminopropyl)-1-(4-chlorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride.
What is the SMILES notation for N-(3-aminopropyl)-1-(4-chlorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride?
The canonical SMILES for N-(3-aminopropyl)-1-(4-chlorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride is Cl.NCCCNC(=O)C1CC2CCCCC2N1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-(3-aminopropyl)-1-(4-chlorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride?
The InChIKey is JIXOEKUHBJLQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN3O2.ClH/c20-15-8-6-13(7-9-15)19(25)23-16-5-2-1-4-14(16)12-17(23)18(24)22-11-3-10-21;/h6-9,14,16-17H,1-5,10-12,21H2,(H,22,24);1H.
What are the key properties of N-(3-aminopropyl)-1-(4-chlorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride?
N-(3-aminopropyl)-1-(4-chlorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride has a molecular weight of 400.35 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-1-(4-chlorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride is sourced from PubChem (CID 119408430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).