4-[[(3S)-3-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoic acid

C16H15NO4S — CID 95578840

IUPAC4-[[(3S)-3-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoic acid
SMILESC[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)O)cc2)c2ccccc21
InChIInChI=1S/C16H15NO4S/c1-11-10-17(15-5-3-2-4-14(11)15)22(20,21)13-8-6-12(7-9-13)16(18)19/h2-9,11H,10H2,1H3,(H,18,19)/t11-/m1/s1
InChIKeyPRRNETJIFWCAPK-LLVKDONJSA-N
MW317.37 g/mol
LogP2.70
Rot. Bonds3

About 4-[[(3S)-3-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoic acid

4-[[(3S)-3-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoic acid (PubChem CID 95578840) has the molecular formula C16H15NO4S and a molecular weight of 317.37 g/mol. Its IUPAC name is 4-[[(3S)-3-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoic acid.

Molecular Properties

Compound Name4-[[(3S)-3-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoic acid
PubChem CID95578840
Molecular FormulaC16H15NO4S
Molecular Weight317.37 g/mol
Exact Mass317.07
IUPAC Name4-[[(3S)-3-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoic acid
SMILESC[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)O)cc2)c2ccccc21
InChIInChI=1S/C16H15NO4S/c1-11-10-17(15-5-3-2-4-14(11)15)22(20,21)13-8-6-12(7-9-13)16(18)19/h2-9,11H,10H2,1H3,(H,18,19)/t11-/m1/s1
InChIKeyPRRNETJIFWCAPK-LLVKDONJSA-N
XLogP2.70
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(3R)-3-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoic acid
CID 95578841
methyl 4-[(3-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
CID 60534669
3-methyl-1-[4-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindole
CID 60534914
2-[4-[(3-methyl-2,3-dihydroindol-1-yl)sulfonyl]phenoxy]acetic acid
CID 56797616
1-[4-(2-methylpropanoyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline-4-carboxylic acid
CID 136551716
4-(2,3-dihydroindol-1-ylsulfonyl)benzoic acid
CID 856543
3-methyl-1-(2-methylsulfonylphenyl)sulfonyl-2,3-dihydroindole
CID 87026996
4-[(4-methyl-3-oxo-2H-quinoxalin-1-yl)sulfonyl]benzoic acid
CID 110713476
(3S)-1-(4-ethoxyphenyl)sulfonyl-2,3-dihydroindole-3-carboxylic acid
CID 95632088
5-[[(4R)-4-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]thiophene-3-carboxylic acid
CID 95594259
1-(4-methylphenyl)sulfonyl-3-(1-phenylethenyl)-3,4-dihydro-2H-quinolin-4-ol
CID 122202753
3-[fluoro(phenyl)methyl]-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole
CID 154713489

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-3-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoic acid?
The IUPAC name of 4-[[(3S)-3-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoic acid (CID 95578840) is 4-[[(3S)-3-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoic acid.
What is the SMILES notation for 4-[[(3S)-3-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoic acid?
The canonical SMILES for 4-[[(3S)-3-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoic acid is C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)O)cc2)c2ccccc21.
What is the InChIKey of 4-[[(3S)-3-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoic acid?
The InChIKey is PRRNETJIFWCAPK-LLVKDONJSA-N. The full InChI is InChI=1S/C16H15NO4S/c1-11-10-17(15-5-3-2-4-14(11)15)22(20,21)13-8-6-12(7-9-13)16(18)19/h2-9,11H,10H2,1H3,(H,18,19)/t11-/m1/s1.
What are the key properties of 4-[[(3S)-3-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoic acid?
4-[[(3S)-3-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoic acid has a molecular weight of 317.37 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-3-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoic acid is sourced from PubChem (CID 95578840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).