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

C19H20N2O6S — CID 56543155

IUPACmethyl 2-hydroxy-3-[(2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2ccc3c(c2)CC(C)N3S(C)(=O)=O)c1O
InChIInChI=1S/C19H20N2O6S/c1-11-9-13-10-12(7-8-16(13)21(11)28(3,25)26)18(23)20-15-6-4-5-14(17(15)22)19(24)27-2/h4-8,10-11,22H,9H2,1-3H3,(H,20,23)
InChIKeyZFQZJQBFDZXKMC-UHFFFAOYSA-N
MW404.44 g/mol
LogP2.14
Rot. Bonds4

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

methyl 2-hydroxy-3-[(2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]benzoate (PubChem CID 56543155) has the molecular formula C19H20N2O6S and a molecular weight of 404.44 g/mol. Its IUPAC name is methyl 2-hydroxy-3-[(2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-3-[(2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]benzoate
PubChem CID56543155
Molecular FormulaC19H20N2O6S
Molecular Weight404.44 g/mol
Exact Mass404.10
IUPAC Namemethyl 2-hydroxy-3-[(2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2ccc3c(c2)CC(C)N3S(C)(=O)=O)c1O
InChIInChI=1S/C19H20N2O6S/c1-11-9-13-10-12(7-8-16(13)21(11)28(3,25)26)18(23)20-15-6-4-5-14(17(15)22)19(24)27-2/h4-8,10-11,22H,9H2,1-3H3,(H,20,23)
InChIKeyZFQZJQBFDZXKMC-UHFFFAOYSA-N
XLogP2.14
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl]amino]benzoate
CID 8777219
(2R)-2-methyl-1-methylsulfonyl-N-naphthalen-1-yl-2,3-dihydroindole-5-carboxamide
CID 41452595
2-methyl-1-methylsulfonyl-N-(2-methylsulfonylphenyl)-2,3-dihydroindole-5-carboxamide
CID 55474873
N-(2-fluorophenyl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 17464594
(2S)-N-(2-ethoxyphenyl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 7603014
2-methyl-1-methylsulfonyl-N-phenyl-2,3-dihydroindole-5-carboxamide
CID 17018183
(2R)-N-(2-hydroxy-4-methylphenyl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 51537692
(2S)-2-methyl-1-methylsulfonyl-N-(2-propoxyphenyl)-2,3-dihydroindole-5-carboxamide
CID 30236152
(2R)-N-(3-acetylphenyl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 41452658
(2R)-N-(3,5-dimethoxyphenyl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 33142626
(2S)-N-(3-ethylphenyl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 7603095
(2S)-N-(4-chloro-2-fluorophenyl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 8777424

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-3-[(2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]benzoate?
The IUPAC name of methyl 2-hydroxy-3-[(2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]benzoate (CID 56543155) is methyl 2-hydroxy-3-[(2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 2-hydroxy-3-[(2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]benzoate?
The canonical SMILES for methyl 2-hydroxy-3-[(2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]benzoate is COC(=O)c1cccc(NC(=O)c2ccc3c(c2)CC(C)N3S(C)(=O)=O)c1O.
What is the InChIKey of methyl 2-hydroxy-3-[(2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]benzoate?
The InChIKey is ZFQZJQBFDZXKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O6S/c1-11-9-13-10-12(7-8-16(13)21(11)28(3,25)26)18(23)20-15-6-4-5-14(17(15)22)19(24)27-2/h4-8,10-11,22H,9H2,1-3H3,(H,20,23).
What are the key properties of methyl 2-hydroxy-3-[(2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]benzoate?
methyl 2-hydroxy-3-[(2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]benzoate has a molecular weight of 404.44 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-3-[(2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]benzoate is sourced from PubChem (CID 56543155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).