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

C19H20N2O5S — CID 8777219

IUPACmethyl 4-[[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2ccc3c(c2)C[C@H](C)N3S(C)(=O)=O)cc1
InChIInChI=1S/C19H20N2O5S/c1-12-10-15-11-14(6-9-17(15)21(12)27(3,24)25)18(22)20-16-7-4-13(5-8-16)19(23)26-2/h4-9,11-12H,10H2,1-3H3,(H,20,22)/t12-/m0/s1
InChIKeyPTGMCLWLMVTDPC-LBPRGKRZSA-N
MW388.45 g/mol
LogP2.44
Rot. Bonds4

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

methyl 4-[[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl]amino]benzoate (PubChem CID 8777219) has the molecular formula C19H20N2O5S and a molecular weight of 388.45 g/mol. Its IUPAC name is methyl 4-[[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl]amino]benzoate
PubChem CID8777219
Molecular FormulaC19H20N2O5S
Molecular Weight388.45 g/mol
Exact Mass388.11
IUPAC Namemethyl 4-[[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2ccc3c(c2)C[C@H](C)N3S(C)(=O)=O)cc1
InChIInChI=1S/C19H20N2O5S/c1-12-10-15-11-14(6-9-17(15)21(12)27(3,24)25)18(22)20-16-7-4-13(5-8-16)19(23)26-2/h4-9,11-12H,10H2,1-3H3,(H,20,22)/t12-/m0/s1
InChIKeyPTGMCLWLMVTDPC-LBPRGKRZSA-N
XLogP2.44
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

ethyl 4-[[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl]amino]benzoate
CID 41452649
2-methyl-1-methylsulfonyl-N-phenyl-2,3-dihydroindole-5-carboxamide
CID 17018183
(2R)-N-(3,5-dimethoxyphenyl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 33142626
(2R)-2-methyl-1-methylsulfonyl-N-pyridin-4-yl-2,3-dihydroindole-5-carboxamide
CID 27700275
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
(4-benzamidophenyl) 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 55383877
(2S)-N-(3,5-dichlorophenyl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 41452618
(2S)-N-[4-(azepan-1-yl)phenyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 9279034
(2R)-N-(3,4-diethoxyphenyl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 42091062
(2R)-N-(3-acetylphenyl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 41452658
(2S)-N-(3-ethylphenyl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 7603095

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl]amino]benzoate (CID 8777219) is methyl 4-[[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)c2ccc3c(c2)C[C@H](C)N3S(C)(=O)=O)cc1.
What is the InChIKey of methyl 4-[[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl]amino]benzoate?
The InChIKey is PTGMCLWLMVTDPC-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H20N2O5S/c1-12-10-15-11-14(6-9-17(15)21(12)27(3,24)25)18(22)20-16-7-4-13(5-8-16)19(23)26-2/h4-9,11-12H,10H2,1-3H3,(H,20,22)/t12-/m0/s1.
What are the key properties of methyl 4-[[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl]amino]benzoate?
methyl 4-[[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl]amino]benzoate has a molecular weight of 388.45 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl]amino]benzoate is sourced from PubChem (CID 8777219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).