(2S)-N-[(1R)-1-(4-chlorophenyl)propyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide

C20H23ClN2O3S — CID 41490223

IUPAC(2S)-N-[(1R)-1-(4-chlorophenyl)propyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
SMILESCC[C@@H](NC(=O)c1ccc2c(c1)C[C@H](C)N2S(C)(=O)=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H23ClN2O3S/c1-4-18(14-5-8-17(21)9-6-14)22-20(24)15-7-10-19-16(12-15)11-13(2)23(19)27(3,25)26/h5-10,12-13,18H,4,11H2,1-3H3,(H,22,24)/t13-,18+/m0/s1
InChIKeyZNWUECWADCKGDR-SCLBCKFNSA-N
MW406.94 g/mol
LogP3.93
Rot. Bonds5

About (2S)-N-[(1R)-1-(4-chlorophenyl)propyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide

(2S)-N-[(1R)-1-(4-chlorophenyl)propyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide (PubChem CID 41490223) has the molecular formula C20H23ClN2O3S and a molecular weight of 406.94 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-(4-chlorophenyl)propyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1R)-1-(4-chlorophenyl)propyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
PubChem CID41490223
Molecular FormulaC20H23ClN2O3S
Molecular Weight406.94 g/mol
Exact Mass406.11
IUPAC Name(2S)-N-[(1R)-1-(4-chlorophenyl)propyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
SMILESCC[C@@H](NC(=O)c1ccc2c(c1)C[C@H](C)N2S(C)(=O)=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H23ClN2O3S/c1-4-18(14-5-8-17(21)9-6-14)22-20(24)15-7-10-19-16(12-15)11-13(2)23(19)27(3,25)26/h5-10,12-13,18H,4,11H2,1-3H3,(H,22,24)/t13-,18+/m0/s1
InChIKeyZNWUECWADCKGDR-SCLBCKFNSA-N
XLogP3.93
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.94
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1S)-1-(4-chlorophenyl)propyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 40811861
(2S)-N-[(1S)-1-(3,4-dichlorophenyl)ethyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 27784766
(2S)-N-[2-(4-chlorophenyl)ethyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 9211019
(2R)-1-(4-chlorophenyl)sulfonyl-2-methyl-N-[(2S)-pentan-2-yl]-2,3-dihydroindole-5-carboxamide
CID 93156124
(2S)-N-(3,5-dichlorophenyl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 41452618
(2S)-N-(2,4-dichlorophenyl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 41452610
2-methyl-1-methylsulfonyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-2,3-dihydroindole-5-carboxamide
CID 86970996
(2S)-1-(4-chlorophenyl)sulfonyl-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-methyl-2,3-dihydroindole-5-carboxamide
CID 30464119
1-(4-chlorophenyl)sulfonyl-N-[1-(4-fluorophenyl)ethyl]-2-methyl-2,3-dihydroindole-5-carboxamide
CID 43906868
1-acetyl-N-[1-(4-chlorophenyl)propyl]-2,3-dihydroindole-5-carboxamide
CID 55497593
(4-chlorophenyl)methyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 55382144
N-[1-(2-fluorophenyl)ethyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 46821100

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-(4-chlorophenyl)propyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide?
The IUPAC name of (2S)-N-[(1R)-1-(4-chlorophenyl)propyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide (CID 41490223) is (2S)-N-[(1R)-1-(4-chlorophenyl)propyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide.
What is the SMILES notation for (2S)-N-[(1R)-1-(4-chlorophenyl)propyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide?
The canonical SMILES for (2S)-N-[(1R)-1-(4-chlorophenyl)propyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide is CC[C@@H](NC(=O)c1ccc2c(c1)C[C@H](C)N2S(C)(=O)=O)c1ccc(Cl)cc1.
What is the InChIKey of (2S)-N-[(1R)-1-(4-chlorophenyl)propyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide?
The InChIKey is ZNWUECWADCKGDR-SCLBCKFNSA-N. The full InChI is InChI=1S/C20H23ClN2O3S/c1-4-18(14-5-8-17(21)9-6-14)22-20(24)15-7-10-19-16(12-15)11-13(2)23(19)27(3,25)26/h5-10,12-13,18H,4,11H2,1-3H3,(H,22,24)/t13-,18+/m0/s1.
What are the key properties of (2S)-N-[(1R)-1-(4-chlorophenyl)propyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide?
(2S)-N-[(1R)-1-(4-chlorophenyl)propyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide has a molecular weight of 406.94 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R)-1-(4-chlorophenyl)propyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide is sourced from PubChem (CID 41490223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).