4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-N-(3-methylphenyl)piperazine-1-carboxamide;hydrochloride

C21H31ClN4O2 — CID 119313008

IUPAC4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-N-(3-methylphenyl)piperazine-1-carboxamide;hydrochloride
SMILESCc1cccc(NC(=O)N2CCN(C(=O)C3CC4CCCCC4N3)CC2)c1.Cl
InChIInChI=1S/C21H30N4O2.ClH/c1-15-5-4-7-17(13-15)22-21(27)25-11-9-24(10-12-25)20(26)19-14-16-6-2-3-8-18(16)23-19;/h4-5,7,13,16,18-19,23H,2-3,6,8-12,14H2,1H3,(H,22,27);1H
InChIKeyRIFFJUUTVIMDFE-UHFFFAOYSA-N
MW406.96 g/mol
LogP3.01
Rot. Bonds2

About 4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-N-(3-methylphenyl)piperazine-1-carboxamide;hydrochloride

4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-N-(3-methylphenyl)piperazine-1-carboxamide;hydrochloride (PubChem CID 119313008) has the molecular formula C21H31ClN4O2 and a molecular weight of 406.96 g/mol. Its IUPAC name is 4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-N-(3-methylphenyl)piperazine-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-N-(3-methylphenyl)piperazine-1-carboxamide;hydrochloride
PubChem CID119313008
Molecular FormulaC21H31ClN4O2
Molecular Weight406.96 g/mol
Exact Mass406.21
IUPAC Name4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-N-(3-methylphenyl)piperazine-1-carboxamide;hydrochloride
SMILESCc1cccc(NC(=O)N2CCN(C(=O)C3CC4CCCCC4N3)CC2)c1.Cl
InChIInChI=1S/C21H30N4O2.ClH/c1-15-5-4-7-17(13-15)22-21(27)25-11-9-24(10-12-25)20(26)19-14-16-6-2-3-8-18(16)23-19;/h4-5,7,13,16,18-19,23H,2-3,6,8-12,14H2,1H3,(H,22,27);1H
InChIKeyRIFFJUUTVIMDFE-UHFFFAOYSA-N
XLogP3.01
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.96
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-N-(3-methylphenyl)piperazine-1-carboxamide;hydrochloride with MolForge

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Related Compounds

N-(3-methylphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 24699251
N-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119300488
4-(9-aminobicyclo[3.3.1]nonane-3-carbonyl)-N-(3-methylphenyl)piperazine-1-carboxamide
CID 120988658
N-[4-(azepane-1-carbonylamino)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119310674
N-[1-(phenylcarbamoyl)piperidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119276912
N-(3,5-dimethylphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119263211
2-[4-[(3-methylphenyl)carbamoyl]piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 119183557
N-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
CID 119899026
cis-methyl (1R,2S)-2-[4-[(3-methylphenyl)carbamoyl]piperazine-1-carbonyl]cyclopropane-1-carboxylate
CID 125129936
3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)benzoic acid
CID 61157479
N-[3-(1-methyltetrazol-5-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119276450
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl(piperidin-1-yl)methanone
CID 24693158

Frequently Asked Questions

What is the IUPAC name of 4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-N-(3-methylphenyl)piperazine-1-carboxamide;hydrochloride?
The IUPAC name of 4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-N-(3-methylphenyl)piperazine-1-carboxamide;hydrochloride (CID 119313008) is 4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-N-(3-methylphenyl)piperazine-1-carboxamide;hydrochloride.
What is the SMILES notation for 4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-N-(3-methylphenyl)piperazine-1-carboxamide;hydrochloride?
The canonical SMILES for 4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-N-(3-methylphenyl)piperazine-1-carboxamide;hydrochloride is Cc1cccc(NC(=O)N2CCN(C(=O)C3CC4CCCCC4N3)CC2)c1.Cl.
What is the InChIKey of 4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-N-(3-methylphenyl)piperazine-1-carboxamide;hydrochloride?
The InChIKey is RIFFJUUTVIMDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2.ClH/c1-15-5-4-7-17(13-15)22-21(27)25-11-9-24(10-12-25)20(26)19-14-16-6-2-3-8-18(16)23-19;/h4-5,7,13,16,18-19,23H,2-3,6,8-12,14H2,1H3,(H,22,27);1H.
What are the key properties of 4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-N-(3-methylphenyl)piperazine-1-carboxamide;hydrochloride?
4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-N-(3-methylphenyl)piperazine-1-carboxamide;hydrochloride has a molecular weight of 406.96 g/mol, XLogP of 3.01, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-N-(3-methylphenyl)piperazine-1-carboxamide;hydrochloride is sourced from PubChem (CID 119313008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).