(2S)-1-(1-methylimidazol-4-yl)sulfonyl-2,3-dihydroindole-2-carboxylic acid

C13H13N3O4S — CID 62375449

IUPAC(2S)-1-(1-methylimidazol-4-yl)sulfonyl-2,3-dihydroindole-2-carboxylic acid
SMILESCn1cnc(S(=O)(=O)N2c3ccccc3C[C@H]2C(=O)O)c1
InChIInChI=1S/C13H13N3O4S/c1-15-7-12(14-8-15)21(19,20)16-10-5-3-2-4-9(10)6-11(16)13(17)18/h2-5,7-8,11H,6H2,1H3,(H,17,18)/t11-/m0/s1
InChIKeyJWGSOPIEHKVOCD-NSHDSACASA-N
MW307.33 g/mol
LogP0.62
Rot. Bonds3

About (2S)-1-(1-methylimidazol-4-yl)sulfonyl-2,3-dihydroindole-2-carboxylic acid

(2S)-1-(1-methylimidazol-4-yl)sulfonyl-2,3-dihydroindole-2-carboxylic acid (PubChem CID 62375449) has the molecular formula C13H13N3O4S and a molecular weight of 307.33 g/mol. Its IUPAC name is (2S)-1-(1-methylimidazol-4-yl)sulfonyl-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(1-methylimidazol-4-yl)sulfonyl-2,3-dihydroindole-2-carboxylic acid
PubChem CID62375449
Molecular FormulaC13H13N3O4S
Molecular Weight307.33 g/mol
Exact Mass307.06
IUPAC Name(2S)-1-(1-methylimidazol-4-yl)sulfonyl-2,3-dihydroindole-2-carboxylic acid
SMILESCn1cnc(S(=O)(=O)N2c3ccccc3C[C@H]2C(=O)O)c1
InChIInChI=1S/C13H13N3O4S/c1-15-7-12(14-8-15)21(19,20)16-10-5-3-2-4-9(10)6-11(16)13(17)18/h2-5,7-8,11H,6H2,1H3,(H,17,18)/t11-/m0/s1
InChIKeyJWGSOPIEHKVOCD-NSHDSACASA-N
XLogP0.62
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1-methylimidazol-4-yl)sulfonyl-2,3-dihydroindole-2-carboxylic acid?
The IUPAC name of (2S)-1-(1-methylimidazol-4-yl)sulfonyl-2,3-dihydroindole-2-carboxylic acid (CID 62375449) is (2S)-1-(1-methylimidazol-4-yl)sulfonyl-2,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(1-methylimidazol-4-yl)sulfonyl-2,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for (2S)-1-(1-methylimidazol-4-yl)sulfonyl-2,3-dihydroindole-2-carboxylic acid is Cn1cnc(S(=O)(=O)N2c3ccccc3C[C@H]2C(=O)O)c1.
What is the InChIKey of (2S)-1-(1-methylimidazol-4-yl)sulfonyl-2,3-dihydroindole-2-carboxylic acid?
The InChIKey is JWGSOPIEHKVOCD-NSHDSACASA-N. The full InChI is InChI=1S/C13H13N3O4S/c1-15-7-12(14-8-15)21(19,20)16-10-5-3-2-4-9(10)6-11(16)13(17)18/h2-5,7-8,11H,6H2,1H3,(H,17,18)/t11-/m0/s1.
What are the key properties of (2S)-1-(1-methylimidazol-4-yl)sulfonyl-2,3-dihydroindole-2-carboxylic acid?
(2S)-1-(1-methylimidazol-4-yl)sulfonyl-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 307.33 g/mol, XLogP of 0.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1-methylimidazol-4-yl)sulfonyl-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 62375449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).