(2R)-N-(3,4-diethoxyphenyl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide

C21H26N2O5S — CID 42091062

IUPAC(2R)-N-(3,4-diethoxyphenyl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
SMILESCCOc1ccc(NC(=O)c2ccc3c(c2)C[C@@H](C)N3S(C)(=O)=O)cc1OCC
InChIInChI=1S/C21H26N2O5S/c1-5-27-19-10-8-17(13-20(19)28-6-2)22-21(24)15-7-9-18-16(12-15)11-14(3)23(18)29(4,25)26/h7-10,12-14H,5-6,11H2,1-4H3,(H,22,24)/t14-/m1/s1
InChIKeyZPULJRPHPJVSRK-CQSZACIVSA-N
MW418.52 g/mol
LogP3.45
Rot. Bonds7

About (2R)-N-(3,4-diethoxyphenyl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide

(2R)-N-(3,4-diethoxyphenyl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide (PubChem CID 42091062) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is (2R)-N-(3,4-diethoxyphenyl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide.

Molecular Properties

Compound Name(2R)-N-(3,4-diethoxyphenyl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
PubChem CID42091062
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name(2R)-N-(3,4-diethoxyphenyl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
SMILESCCOc1ccc(NC(=O)c2ccc3c(c2)C[C@@H](C)N3S(C)(=O)=O)cc1OCC
InChIInChI=1S/C21H26N2O5S/c1-5-27-19-10-8-17(13-20(19)28-6-2)22-21(24)15-7-9-18-16(12-15)11-14(3)23(18)29(4,25)26/h7-10,12-14H,5-6,11H2,1-4H3,(H,22,24)/t14-/m1/s1
InChIKeyZPULJRPHPJVSRK-CQSZACIVSA-N
XLogP3.45
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(2-ethoxyphenyl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 7603014
ethyl 4-[[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl]amino]benzoate
CID 41452649
N-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 43016530
methyl 4-[[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl]amino]benzoate
CID 8777219
(2S)-N-(3-ethylphenyl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 7603095
2-methyl-1-methylsulfonyl-N-phenyl-2,3-dihydroindole-5-carboxamide
CID 17018183
(2R)-N-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 30859718
(2R)-N-(3,5-dimethoxyphenyl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 33142626
(2S)-N-(3,5-dichlorophenyl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 41452618
(2R)-2-methyl-1-methylsulfonyl-N-(1-propylindol-5-yl)-2,3-dihydroindole-5-carboxamide
CID 52503351
N-[4-(difluoromethoxy)phenyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 46612241
2-methyl-1-methylsulfonyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2,3-dihydroindole-5-carboxamide
CID 78808548

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3,4-diethoxyphenyl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide?
The IUPAC name of (2R)-N-(3,4-diethoxyphenyl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide (CID 42091062) is (2R)-N-(3,4-diethoxyphenyl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide.
What is the SMILES notation for (2R)-N-(3,4-diethoxyphenyl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide?
The canonical SMILES for (2R)-N-(3,4-diethoxyphenyl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide is CCOc1ccc(NC(=O)c2ccc3c(c2)C[C@@H](C)N3S(C)(=O)=O)cc1OCC.
What is the InChIKey of (2R)-N-(3,4-diethoxyphenyl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide?
The InChIKey is ZPULJRPHPJVSRK-CQSZACIVSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-5-27-19-10-8-17(13-20(19)28-6-2)22-21(24)15-7-9-18-16(12-15)11-14(3)23(18)29(4,25)26/h7-10,12-14H,5-6,11H2,1-4H3,(H,22,24)/t14-/m1/s1.
What are the key properties of (2R)-N-(3,4-diethoxyphenyl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide?
(2R)-N-(3,4-diethoxyphenyl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide has a molecular weight of 418.52 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(3,4-diethoxyphenyl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide is sourced from PubChem (CID 42091062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).