N-[(1R)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide

C18H24ClN3O2 — CID 119344303

IUPACN-[(1R)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESNC(=O)C[C@@H](NC(=O)C1CC2CCCCC2N1)c1cccc(Cl)c1
InChIInChI=1S/C18H24ClN3O2/c19-13-6-3-5-11(8-13)15(10-17(20)23)22-18(24)16-9-12-4-1-2-7-14(12)21-16/h3,5-6,8,12,14-16,21H,1-2,4,7,9-10H2,(H2,20,23)(H,22,24)/t12?,14?,15-,16?/m1/s1
InChIKeyIGZHASVAENUGGI-DJHYXBCOSA-N
MW349.86 g/mol
LogP2.29
Rot. Bonds5

About N-[(1R)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide

N-[(1R)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (PubChem CID 119344303) has the molecular formula C18H24ClN3O2 and a molecular weight of 349.86 g/mol. Its IUPAC name is N-[(1R)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(1R)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
PubChem CID119344303
Molecular FormulaC18H24ClN3O2
Molecular Weight349.86 g/mol
Exact Mass349.16
IUPAC NameN-[(1R)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESNC(=O)C[C@@H](NC(=O)C1CC2CCCCC2N1)c1cccc(Cl)c1
InChIInChI=1S/C18H24ClN3O2/c19-13-6-3-5-11(8-13)15(10-17(20)23)22-18(24)16-9-12-4-1-2-7-14(12)21-16/h3,5-6,8,12,14-16,21H,1-2,4,7,9-10H2,(H2,20,23)(H,22,24)/t12?,14?,15-,16?/m1/s1
InChIKeyIGZHASVAENUGGI-DJHYXBCOSA-N
XLogP2.29
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.86
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1S)-1-(3-chlorophenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 81370211
N-[(3-chlorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 43515239
(3R)-3-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-3-(3-chlorophenyl)propanamide
CID 119819997
(E)-3-amino-N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-3-cyclohexyl-2-methanimidoylprop-2-enamide
CID 171539960
N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-cyclohexyl-1H-pyrazole-4-carboxamide
CID 171539997
N-(4-hydroxy-4-phenylbutan-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119337585
N-[1-[3-(methylsulfamoyl)phenyl]ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119316345
N-(2,4-dichlorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 43105847
N-[1-(3-methylphenoxy)propan-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119299994
N-(2-hydroxy-2-phenylethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 43500062
N-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119294376
N-(3,4-dichlorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 43103078

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The IUPAC name of N-[(1R)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (CID 119344303) is N-[(1R)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(1R)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The canonical SMILES for N-[(1R)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is NC(=O)C[C@@H](NC(=O)C1CC2CCCCC2N1)c1cccc(Cl)c1.
What is the InChIKey of N-[(1R)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The InChIKey is IGZHASVAENUGGI-DJHYXBCOSA-N. The full InChI is InChI=1S/C18H24ClN3O2/c19-13-6-3-5-11(8-13)15(10-17(20)23)22-18(24)16-9-12-4-1-2-7-14(12)21-16/h3,5-6,8,12,14-16,21H,1-2,4,7,9-10H2,(H2,20,23)(H,22,24)/t12?,14?,15-,16?/m1/s1.
What are the key properties of N-[(1R)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
N-[(1R)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide has a molecular weight of 349.86 g/mol, XLogP of 2.29, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is sourced from PubChem (CID 119344303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).