3-[4-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]phenyl]propanoic acid

C18H19NO4S — CID 7516346

IUPAC3-[4-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]phenyl]propanoic acid
SMILESC[C@@H]1Cc2ccccc2N1S(=O)(=O)c1ccc(CCC(=O)O)cc1
InChIInChI=1S/C18H19NO4S/c1-13-12-15-4-2-3-5-17(15)19(13)24(22,23)16-9-6-14(7-10-16)8-11-18(20)21/h2-7,9-10,13H,8,11-12H2,1H3,(H,20,21)/t13-/m1/s1
InChIKeyDQUHYTSLEQALSD-CYBMUJFWSA-N
MW345.42 g/mol
LogP2.84
Rot. Bonds5

About 3-[4-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]phenyl]propanoic acid

3-[4-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]phenyl]propanoic acid (PubChem CID 7516346) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is 3-[4-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]phenyl]propanoic acid
PubChem CID7516346
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Name3-[4-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]phenyl]propanoic acid
SMILESC[C@@H]1Cc2ccccc2N1S(=O)(=O)c1ccc(CCC(=O)O)cc1
InChIInChI=1S/C18H19NO4S/c1-13-12-15-4-2-3-5-17(15)19(13)24(22,23)16-9-6-14(7-10-16)8-11-18(20)21/h2-7,9-10,13H,8,11-12H2,1H3,(H,20,21)/t13-/m1/s1
InChIKeyDQUHYTSLEQALSD-CYBMUJFWSA-N
XLogP2.84
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-[[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenyl]propanoic acid
CID 8902779
2-[4-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]phenoxy]acetic acid
CID 42958546
2-methyl-1-(4-phenoxyphenyl)sulfonyl-2,3-dihydroindole
CID 43915536
ethyl 4-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
CID 42992372
4-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzonitrile
CID 24694007
ethyl N-[4-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]phenyl]carbamate
CID 28962185
ethyl N-[4-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]phenyl]carbamate
CID 28962182
(2S)-1-(4-propylphenyl)sulfonyl-2,3-dihydroindole-2-carboxamide
CID 60606512
N-cyclopropyl-4-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzamide
CID 109058375
4-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid
CID 43109587
1-(1-benzylpyrazol-4-yl)sulfonyl-2-methyl-2,3-dihydroindole
CID 86870315
4-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenol
CID 43135503

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]phenyl]propanoic acid (CID 7516346) is 3-[4-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]phenyl]propanoic acid is C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1ccc(CCC(=O)O)cc1.
What is the InChIKey of 3-[4-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]phenyl]propanoic acid?
The InChIKey is DQUHYTSLEQALSD-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-13-12-15-4-2-3-5-17(15)19(13)24(22,23)16-9-6-14(7-10-16)8-11-18(20)21/h2-7,9-10,13H,8,11-12H2,1H3,(H,20,21)/t13-/m1/s1.
What are the key properties of 3-[4-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]phenyl]propanoic acid?
3-[4-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]phenyl]propanoic acid has a molecular weight of 345.42 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]phenyl]propanoic acid is sourced from PubChem (CID 7516346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).