1-(4-tert-butylphenyl)sulfonyl-2,3-dihydroindole-2-carboxylic acid

C19H21NO4S — CID 23627488

IUPAC1-(4-tert-butylphenyl)sulfonyl-2,3-dihydroindole-2-carboxylic acid
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2c3ccccc3CC2C(=O)O)cc1
InChIInChI=1S/C19H21NO4S/c1-19(2,3)14-8-10-15(11-9-14)25(23,24)20-16-7-5-4-6-13(16)12-17(20)18(21)22/h4-11,17H,12H2,1-3H3,(H,21,22)
InChIKeyYHVRASJUAPKAJF-UHFFFAOYSA-N
MW359.45 g/mol
LogP3.19
Rot. Bonds3

About 1-(4-tert-butylphenyl)sulfonyl-2,3-dihydroindole-2-carboxylic acid

1-(4-tert-butylphenyl)sulfonyl-2,3-dihydroindole-2-carboxylic acid (PubChem CID 23627488) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)sulfonyl-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)sulfonyl-2,3-dihydroindole-2-carboxylic acid
PubChem CID23627488
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Name1-(4-tert-butylphenyl)sulfonyl-2,3-dihydroindole-2-carboxylic acid
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2c3ccccc3CC2C(=O)O)cc1
InChIInChI=1S/C19H21NO4S/c1-19(2,3)14-8-10-15(11-9-14)25(23,24)20-16-7-5-4-6-13(16)12-17(20)18(21)22/h4-11,17H,12H2,1-3H3,(H,21,22)
InChIKeyYHVRASJUAPKAJF-UHFFFAOYSA-N
XLogP3.19
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)sulfonyl-2,3-dihydroindole-2-carboxylic acid?
The IUPAC name of 1-(4-tert-butylphenyl)sulfonyl-2,3-dihydroindole-2-carboxylic acid (CID 23627488) is 1-(4-tert-butylphenyl)sulfonyl-2,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for 1-(4-tert-butylphenyl)sulfonyl-2,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for 1-(4-tert-butylphenyl)sulfonyl-2,3-dihydroindole-2-carboxylic acid is CC(C)(C)c1ccc(S(=O)(=O)N2c3ccccc3CC2C(=O)O)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)sulfonyl-2,3-dihydroindole-2-carboxylic acid?
The InChIKey is YHVRASJUAPKAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4S/c1-19(2,3)14-8-10-15(11-9-14)25(23,24)20-16-7-5-4-6-13(16)12-17(20)18(21)22/h4-11,17H,12H2,1-3H3,(H,21,22).
What are the key properties of 1-(4-tert-butylphenyl)sulfonyl-2,3-dihydroindole-2-carboxylic acid?
1-(4-tert-butylphenyl)sulfonyl-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 359.45 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)sulfonyl-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 23627488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).