1-[(2-methyl-1H-imidazol-5-yl)sulfonyl]-2,3-dihydroindole-5-carboxylic acid

C13H13N3O4S — CID 63172852

IUPAC1-[(2-methyl-1H-imidazol-5-yl)sulfonyl]-2,3-dihydroindole-5-carboxylic acid
SMILESCc1ncc(S(=O)(=O)N2CCc3cc(C(=O)O)ccc32)[nH]1
InChIInChI=1S/C13H13N3O4S/c1-8-14-7-12(15-8)21(19,20)16-5-4-9-6-10(13(17)18)2-3-11(9)16/h2-3,6-7H,4-5H2,1H3,(H,14,15)(H,17,18)
InChIKeyNGTOWTFRHYWYMR-UHFFFAOYSA-N
MW307.33 g/mol
LogP1.17
Rot. Bonds3

About 1-[(2-methyl-1H-imidazol-5-yl)sulfonyl]-2,3-dihydroindole-5-carboxylic acid

1-[(2-methyl-1H-imidazol-5-yl)sulfonyl]-2,3-dihydroindole-5-carboxylic acid (PubChem CID 63172852) has the molecular formula C13H13N3O4S and a molecular weight of 307.33 g/mol. Its IUPAC name is 1-[(2-methyl-1H-imidazol-5-yl)sulfonyl]-2,3-dihydroindole-5-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methyl-1H-imidazol-5-yl)sulfonyl]-2,3-dihydroindole-5-carboxylic acid
PubChem CID63172852
Molecular FormulaC13H13N3O4S
Molecular Weight307.33 g/mol
Exact Mass307.06
IUPAC Name1-[(2-methyl-1H-imidazol-5-yl)sulfonyl]-2,3-dihydroindole-5-carboxylic acid
SMILESCc1ncc(S(=O)(=O)N2CCc3cc(C(=O)O)ccc32)[nH]1
InChIInChI=1S/C13H13N3O4S/c1-8-14-7-12(15-8)21(19,20)16-5-4-9-6-10(13(17)18)2-3-11(9)16/h2-3,6-7H,4-5H2,1H3,(H,14,15)(H,17,18)
InChIKeyNGTOWTFRHYWYMR-UHFFFAOYSA-N
XLogP1.17
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(2-methyl-1H-imidazol-5-yl)sulfonyl]-2,3-dihydroindole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methyl-1H-imidazol-5-yl)sulfonyl]-2,3-dihydroindole-5-carboxylic acid?
The IUPAC name of 1-[(2-methyl-1H-imidazol-5-yl)sulfonyl]-2,3-dihydroindole-5-carboxylic acid (CID 63172852) is 1-[(2-methyl-1H-imidazol-5-yl)sulfonyl]-2,3-dihydroindole-5-carboxylic acid.
What is the SMILES notation for 1-[(2-methyl-1H-imidazol-5-yl)sulfonyl]-2,3-dihydroindole-5-carboxylic acid?
The canonical SMILES for 1-[(2-methyl-1H-imidazol-5-yl)sulfonyl]-2,3-dihydroindole-5-carboxylic acid is Cc1ncc(S(=O)(=O)N2CCc3cc(C(=O)O)ccc32)[nH]1.
What is the InChIKey of 1-[(2-methyl-1H-imidazol-5-yl)sulfonyl]-2,3-dihydroindole-5-carboxylic acid?
The InChIKey is NGTOWTFRHYWYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4S/c1-8-14-7-12(15-8)21(19,20)16-5-4-9-6-10(13(17)18)2-3-11(9)16/h2-3,6-7H,4-5H2,1H3,(H,14,15)(H,17,18).
What are the key properties of 1-[(2-methyl-1H-imidazol-5-yl)sulfonyl]-2,3-dihydroindole-5-carboxylic acid?
1-[(2-methyl-1H-imidazol-5-yl)sulfonyl]-2,3-dihydroindole-5-carboxylic acid has a molecular weight of 307.33 g/mol, XLogP of 1.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methyl-1H-imidazol-5-yl)sulfonyl]-2,3-dihydroindole-5-carboxylic acid is sourced from PubChem (CID 63172852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).