(2S)-N-[(2,4-dimethylphenyl)methyl]-N,2-dimethyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide

C21H26N2O3S — CID 30796606

IUPAC(2S)-N-[(2,4-dimethylphenyl)methyl]-N,2-dimethyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
SMILESCc1ccc(CN(C)C(=O)c2ccc3c(c2)C[C@H](C)N3S(C)(=O)=O)c(C)c1
InChIInChI=1S/C21H26N2O3S/c1-14-6-7-18(15(2)10-14)13-22(4)21(24)17-8-9-20-19(12-17)11-16(3)23(20)27(5,25)26/h6-10,12,16H,11,13H2,1-5H3/t16-/m0/s1
InChIKeyAJUFXZWMOLNAFE-INIZCTEOSA-N
MW386.52 g/mol
LogP3.29
Rot. Bonds4

About (2S)-N-[(2,4-dimethylphenyl)methyl]-N,2-dimethyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide

(2S)-N-[(2,4-dimethylphenyl)methyl]-N,2-dimethyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide (PubChem CID 30796606) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is (2S)-N-[(2,4-dimethylphenyl)methyl]-N,2-dimethyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2,4-dimethylphenyl)methyl]-N,2-dimethyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
PubChem CID30796606
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Name(2S)-N-[(2,4-dimethylphenyl)methyl]-N,2-dimethyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
SMILESCc1ccc(CN(C)C(=O)c2ccc3c(c2)C[C@H](C)N3S(C)(=O)=O)c(C)c1
InChIInChI=1S/C21H26N2O3S/c1-14-6-7-18(15(2)10-14)13-22(4)21(24)17-8-9-20-19(12-17)11-16(3)23(20)27(5,25)26/h6-10,12,16H,11,13H2,1-5H3/t16-/m0/s1
InChIKeyAJUFXZWMOLNAFE-INIZCTEOSA-N
XLogP3.29
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2,4-dimethylphenyl)methyl]-N,2-dimethyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 18117095
(2R)-N,2-dimethyl-N-[(4-methylphenyl)methyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 51906979
N-[(2,3-dichlorophenyl)methyl]-N,2-dimethyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 17496244
(2S)-N,2-dimethyl-N-[2-(4-methylphenoxy)ethyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 31641684
(2R)-N-(furan-2-ylmethyl)-N,2-dimethyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 27739678
N,2-dimethyl-1-methylsulfonyl-N-[[2-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroindole-5-carboxamide
CID 46420837
N,2-dimethyl-N-[(1-methylimidazol-2-yl)methyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 86908163
N,2-dimethyl-1-methylsulfonyl-N-(2-phenoxyethyl)-2,3-dihydroindole-5-carboxamide
CID 51219316
N-cyclohexyl-N-ethyl-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 55519708
(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylic acid
CID 7129137
2-[cyclopropyl-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl]amino]acetic acid
CID 125146961
(2R)-N-[2-(dimethylamino)-2-oxoethyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 9481018

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2,4-dimethylphenyl)methyl]-N,2-dimethyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide?
The IUPAC name of (2S)-N-[(2,4-dimethylphenyl)methyl]-N,2-dimethyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide (CID 30796606) is (2S)-N-[(2,4-dimethylphenyl)methyl]-N,2-dimethyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide.
What is the SMILES notation for (2S)-N-[(2,4-dimethylphenyl)methyl]-N,2-dimethyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide?
The canonical SMILES for (2S)-N-[(2,4-dimethylphenyl)methyl]-N,2-dimethyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide is Cc1ccc(CN(C)C(=O)c2ccc3c(c2)C[C@H](C)N3S(C)(=O)=O)c(C)c1.
What is the InChIKey of (2S)-N-[(2,4-dimethylphenyl)methyl]-N,2-dimethyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide?
The InChIKey is AJUFXZWMOLNAFE-INIZCTEOSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-14-6-7-18(15(2)10-14)13-22(4)21(24)17-8-9-20-19(12-17)11-16(3)23(20)27(5,25)26/h6-10,12,16H,11,13H2,1-5H3/t16-/m0/s1.
What are the key properties of (2S)-N-[(2,4-dimethylphenyl)methyl]-N,2-dimethyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide?
(2S)-N-[(2,4-dimethylphenyl)methyl]-N,2-dimethyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide has a molecular weight of 386.52 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2,4-dimethylphenyl)methyl]-N,2-dimethyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide is sourced from PubChem (CID 30796606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).