1-(3-chloro-4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carboxylic acid

C16H14ClNO4S — CID 78873415

IUPAC1-(3-chloro-4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2CCc3cc(C(=O)O)ccc32)cc1Cl
InChIInChI=1S/C16H14ClNO4S/c1-10-2-4-13(9-14(10)17)23(21,22)18-7-6-11-8-12(16(19)20)3-5-15(11)18/h2-5,8-9H,6-7H2,1H3,(H,19,20)
InChIKeyGMIJOPVAIZNCQZ-UHFFFAOYSA-N
MW351.81 g/mol
LogP3.10
Rot. Bonds3

About 1-(3-chloro-4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carboxylic acid

1-(3-chloro-4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carboxylic acid (PubChem CID 78873415) has the molecular formula C16H14ClNO4S and a molecular weight of 351.81 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carboxylic acid
PubChem CID78873415
Molecular FormulaC16H14ClNO4S
Molecular Weight351.81 g/mol
Exact Mass351.03
IUPAC Name1-(3-chloro-4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2CCc3cc(C(=O)O)ccc32)cc1Cl
InChIInChI=1S/C16H14ClNO4S/c1-10-2-4-13(9-14(10)17)23(21,22)18-7-6-11-8-12(16(19)20)3-5-15(11)18/h2-5,8-9H,6-7H2,1H3,(H,19,20)
InChIKeyGMIJOPVAIZNCQZ-UHFFFAOYSA-N
XLogP3.10
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.81
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(3-chloro-4-methylphenyl)sulfonyl-2,3-dihydroindol-5-yl]ethanone
CID 110737425
4-[(5-acetyl-2,3-dihydroindol-1-yl)sulfonyl]benzoic acid
CID 110737435
1-(4-chlorophenyl)sulfonyl-N-cyclopropyl-2,3-dihydroindole-5-carboxamide
CID 23608854
1-(4-bromophenyl)sulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid
CID 52582833
1-(1H-pyrazol-4-ylsulfonyl)-2,3-dihydroindole-5-carboxylic acid
CID 60916629
1-(4-chlorophenyl)sulfonyl-N-propyl-2,3-dihydroindole-5-carboxamide
CID 23608848
N-(5-chloro-2-methylphenyl)-1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 100770361
1-[4-(3-carboxypropoxy)-3-methylphenyl]sulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid
CID 56556573
1-(4-chlorophenyl)sulfonyl-N-cyclohexyl-2,3-dihydroindole-5-carboxamide
CID 23608855
1-(4-chlorophenyl)sulfonyl-N-pentyl-2,3-dihydroindole-5-carboxamide
CID 23608866
N-butyl-1-(4-chlorophenyl)sulfonyl-2,3-dihydroindole-5-carboxamide
CID 23608850
1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-5-ol
CID 10779793

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carboxylic acid?
The IUPAC name of 1-(3-chloro-4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carboxylic acid (CID 78873415) is 1-(3-chloro-4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carboxylic acid.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carboxylic acid?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carboxylic acid is Cc1ccc(S(=O)(=O)N2CCc3cc(C(=O)O)ccc32)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carboxylic acid?
The InChIKey is GMIJOPVAIZNCQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO4S/c1-10-2-4-13(9-14(10)17)23(21,22)18-7-6-11-8-12(16(19)20)3-5-15(11)18/h2-5,8-9H,6-7H2,1H3,(H,19,20).
What are the key properties of 1-(3-chloro-4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carboxylic acid?
1-(3-chloro-4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carboxylic acid has a molecular weight of 351.81 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carboxylic acid is sourced from PubChem (CID 78873415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).