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

C19H21NO4S — CID 66845565

IUPAC(2S)-1-(4-tert-butylphenyl)sulfonyl-2,3-dihydroindole-2-carboxylic acid
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2c3ccccc3C[C@H]2C(=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)/t17-/m0/s1
InChIKeyYHVRASJUAPKAJF-KRWDZBQOSA-N
MW359.45 g/mol
LogP3.19
Rot. Bonds3

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

(2S)-1-(4-tert-butylphenyl)sulfonyl-2,3-dihydroindole-2-carboxylic acid (PubChem CID 66845565) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is (2S)-1-(4-tert-butylphenyl)sulfonyl-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(4-tert-butylphenyl)sulfonyl-2,3-dihydroindole-2-carboxylic acid
PubChem CID66845565
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Name(2S)-1-(4-tert-butylphenyl)sulfonyl-2,3-dihydroindole-2-carboxylic acid
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2c3ccccc3C[C@H]2C(=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)/t17-/m0/s1
InChIKeyYHVRASJUAPKAJF-KRWDZBQOSA-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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Related Compounds

(2S)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid
CID 66845806
(2R)-1-(4-acetamidophenyl)sulfonyl-2,3-dihydroindole-2-carboxylic acid
CID 70189180
(2S)-N-[2-(4-tert-butylphenyl)ethyl]-1-(4-tert-butylphenyl)sulfonyl-2,3-dihydroindole-2-carboxamide
CID 66846126
(2S)-1-tert-butylsulfonyl-2,3-dihydroindole-2-carboxylic acid
CID 55232020
(2S)-1-naphthalen-2-ylsulfonyl-2,3-dihydroindole-2-carboxylic acid
CID 164640962
1-(4-tert-butylphenyl)sulfonyl-4-methoxy-2,3-dihydroindole-2-carboxylic acid
CID 66845754
1-[4-[2-chloro-5-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid
CID 69213394
1-methylsulfonyl-2,3-dihydroindole-2-carboxylic acid
CID 3486672
(2S)-1-[4-(3-chlorophenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid
CID 69208495
(2S)-1-(4-tert-butylphenyl)sulfonyl-N-[(3-hydroxyphenyl)methyl]-2,3-dihydroindole-2-carboxamide
CID 66846804
(2S)-1-(4-tert-butylphenyl)sulfonyl-N-[2-(4-chlorophenyl)ethyl]-2,3-dihydroindole-2-carboxamide
CID 66846545
1-(2,5-dimethylfuran-3-yl)sulfonyl-2,3-dihydroindole-2-carboxylic acid
CID 102554077

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-tert-butylphenyl)sulfonyl-2,3-dihydroindole-2-carboxylic acid?
The IUPAC name of (2S)-1-(4-tert-butylphenyl)sulfonyl-2,3-dihydroindole-2-carboxylic acid (CID 66845565) is (2S)-1-(4-tert-butylphenyl)sulfonyl-2,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(4-tert-butylphenyl)sulfonyl-2,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for (2S)-1-(4-tert-butylphenyl)sulfonyl-2,3-dihydroindole-2-carboxylic acid is CC(C)(C)c1ccc(S(=O)(=O)N2c3ccccc3C[C@H]2C(=O)O)cc1.
What is the InChIKey of (2S)-1-(4-tert-butylphenyl)sulfonyl-2,3-dihydroindole-2-carboxylic acid?
The InChIKey is YHVRASJUAPKAJF-KRWDZBQOSA-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)/t17-/m0/s1.
What are the key properties of (2S)-1-(4-tert-butylphenyl)sulfonyl-2,3-dihydroindole-2-carboxylic acid?
(2S)-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 (2S)-1-(4-tert-butylphenyl)sulfonyl-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 66845565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).