6-chloro-N-[(1S)-1-phenylethyl]-2,3,4,9-tetrahydro-1H-carbazole-2-carboxamide

C21H21ClN2O — CID 11638914

IUPAC6-chloro-N-[(1S)-1-phenylethyl]-2,3,4,9-tetrahydro-1H-carbazole-2-carboxamide
SMILESC[C@H](NC(=O)C1CCc2c([nH]c3ccc(Cl)cc23)C1)c1ccccc1
InChIInChI=1S/C21H21ClN2O/c1-13(14-5-3-2-4-6-14)23-21(25)15-7-9-17-18-12-16(22)8-10-19(18)24-20(17)11-15/h2-6,8,10,12-13,15,24H,7,9,11H2,1H3,(H,23,25)/t13-,15?/m0/s1
InChIKeyMPERVPHPXKETOG-CFMCSPIPSA-N
MW352.87 g/mol
LogP4.80
Rot. Bonds3

About 6-chloro-N-[(1S)-1-phenylethyl]-2,3,4,9-tetrahydro-1H-carbazole-2-carboxamide

6-chloro-N-[(1S)-1-phenylethyl]-2,3,4,9-tetrahydro-1H-carbazole-2-carboxamide (PubChem CID 11638914) has the molecular formula C21H21ClN2O and a molecular weight of 352.87 g/mol. Its IUPAC name is 6-chloro-N-[(1S)-1-phenylethyl]-2,3,4,9-tetrahydro-1H-carbazole-2-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[(1S)-1-phenylethyl]-2,3,4,9-tetrahydro-1H-carbazole-2-carboxamide
PubChem CID11638914
Molecular FormulaC21H21ClN2O
Molecular Weight352.87 g/mol
Exact Mass352.13
IUPAC Name6-chloro-N-[(1S)-1-phenylethyl]-2,3,4,9-tetrahydro-1H-carbazole-2-carboxamide
SMILESC[C@H](NC(=O)C1CCc2c([nH]c3ccc(Cl)cc23)C1)c1ccccc1
InChIInChI=1S/C21H21ClN2O/c1-13(14-5-3-2-4-6-14)23-21(25)15-7-9-17-18-12-16(22)8-10-19(18)24-20(17)11-15/h2-6,8,10,12-13,15,24H,7,9,11H2,1H3,(H,23,25)/t13-,15?/m0/s1
InChIKeyMPERVPHPXKETOG-CFMCSPIPSA-N
XLogP4.80
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.87
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

6-chloro-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid
CID 21452712
2-[(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)methyl]propanedioic acid
CID 23463663
2-oxo-N-(1-phenylethyl)piperidine-4-carboxamide
CID 110682047
1-N,4-N-bis[(1S)-1-phenylethyl]cyclohexane-1,4-dicarboxamide
CID 40636599
N-(1-phenylethyl)piperidine-4-carboxamide
CID 2903820
2-methyl-N-(1-phenylethyl)piperidine-4-carboxamide
CID 106738514
3-[1-(3-chlorophenyl)ethylcarbamoyl]cyclopentane-1-carboxylic acid
CID 103549956
N-(1-phenylethyl)pyrrolidine-3-carboxamide;hydrochloride
CID 119669719
1-(4-chlorobenzoyl)-N-[(1R)-1-phenylethyl]piperidine-4-carboxamide
CID 1326341
6-chloro-N-[2-(2-methoxyphenyl)ethyl]-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide
CID 113203864
1-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)-3-propan-2-ylurea
CID 113096999
3-methyl-4-oxo-N-(1-phenylethyl)cyclohexane-1-carboxamide
CID 71906177

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(1S)-1-phenylethyl]-2,3,4,9-tetrahydro-1H-carbazole-2-carboxamide?
The IUPAC name of 6-chloro-N-[(1S)-1-phenylethyl]-2,3,4,9-tetrahydro-1H-carbazole-2-carboxamide (CID 11638914) is 6-chloro-N-[(1S)-1-phenylethyl]-2,3,4,9-tetrahydro-1H-carbazole-2-carboxamide.
What is the SMILES notation for 6-chloro-N-[(1S)-1-phenylethyl]-2,3,4,9-tetrahydro-1H-carbazole-2-carboxamide?
The canonical SMILES for 6-chloro-N-[(1S)-1-phenylethyl]-2,3,4,9-tetrahydro-1H-carbazole-2-carboxamide is C[C@H](NC(=O)C1CCc2c([nH]c3ccc(Cl)cc23)C1)c1ccccc1.
What is the InChIKey of 6-chloro-N-[(1S)-1-phenylethyl]-2,3,4,9-tetrahydro-1H-carbazole-2-carboxamide?
The InChIKey is MPERVPHPXKETOG-CFMCSPIPSA-N. The full InChI is InChI=1S/C21H21ClN2O/c1-13(14-5-3-2-4-6-14)23-21(25)15-7-9-17-18-12-16(22)8-10-19(18)24-20(17)11-15/h2-6,8,10,12-13,15,24H,7,9,11H2,1H3,(H,23,25)/t13-,15?/m0/s1.
What are the key properties of 6-chloro-N-[(1S)-1-phenylethyl]-2,3,4,9-tetrahydro-1H-carbazole-2-carboxamide?
6-chloro-N-[(1S)-1-phenylethyl]-2,3,4,9-tetrahydro-1H-carbazole-2-carboxamide has a molecular weight of 352.87 g/mol, XLogP of 4.80, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(1S)-1-phenylethyl]-2,3,4,9-tetrahydro-1H-carbazole-2-carboxamide is sourced from PubChem (CID 11638914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).