ethyl 4-[[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl]amino]benzoate

C20H22N2O5S — CID 41452649

IUPACethyl 4-[[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2ccc3c(c2)C[C@@H](C)N3S(C)(=O)=O)cc1
InChIInChI=1S/C20H22N2O5S/c1-4-27-20(24)14-5-8-17(9-6-14)21-19(23)15-7-10-18-16(12-15)11-13(2)22(18)28(3,25)26/h5-10,12-13H,4,11H2,1-3H3,(H,21,23)/t13-/m1/s1
InChIKeyYWLMAOIBXXXKPK-CYBMUJFWSA-N
MW402.47 g/mol
LogP2.83
Rot. Bonds5

About ethyl 4-[[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl]amino]benzoate

ethyl 4-[[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl]amino]benzoate (PubChem CID 41452649) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is ethyl 4-[[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl]amino]benzoate
PubChem CID41452649
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Nameethyl 4-[[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2ccc3c(c2)C[C@@H](C)N3S(C)(=O)=O)cc1
InChIInChI=1S/C20H22N2O5S/c1-4-27-20(24)14-5-8-17(9-6-14)21-19(23)15-7-10-18-16(12-15)11-13(2)22(18)28(3,25)26/h5-10,12-13H,4,11H2,1-3H3,(H,21,23)/t13-/m1/s1
InChIKeyYWLMAOIBXXXKPK-CYBMUJFWSA-N
XLogP2.83
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl]amino]benzoate with MolForge

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Related Compounds

methyl 4-[[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl]amino]benzoate
CID 8777219
(2R)-N-(3,4-diethoxyphenyl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 42091062
2-methyl-1-methylsulfonyl-N-phenyl-2,3-dihydroindole-5-carboxamide
CID 17018183
(2R)-2-methyl-1-methylsulfonyl-N-pyridin-4-yl-2,3-dihydroindole-5-carboxamide
CID 27700275
(2S)-N-(3-ethylphenyl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 7603095
(2R)-N-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 30859718
N-[4-(difluoromethoxy)phenyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 46612241
N-(3,4-difluorophenyl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 51200327
(2R)-N-(3,5-dimethoxyphenyl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 33142626
(4-benzamidophenyl) 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 55383877
(2R)-N-(4-acetamidophenyl)-1-ethylsulfonyl-2-methyl-2,3-dihydroindole-5-carboxamide
CID 92671018
(2S)-N-(3,5-dichlorophenyl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 41452618

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl]amino]benzoate (CID 41452649) is ethyl 4-[[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2ccc3c(c2)C[C@@H](C)N3S(C)(=O)=O)cc1.
What is the InChIKey of ethyl 4-[[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl]amino]benzoate?
The InChIKey is YWLMAOIBXXXKPK-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-4-27-20(24)14-5-8-17(9-6-14)21-19(23)15-7-10-18-16(12-15)11-13(2)22(18)28(3,25)26/h5-10,12-13H,4,11H2,1-3H3,(H,21,23)/t13-/m1/s1.
What are the key properties of ethyl 4-[[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl]amino]benzoate?
ethyl 4-[[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl]amino]benzoate has a molecular weight of 402.47 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl]amino]benzoate is sourced from PubChem (CID 41452649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).