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

C17H17NO5S — CID 95632088

IUPAC(3S)-1-(4-ethoxyphenyl)sulfonyl-2,3-dihydroindole-3-carboxylic acid
SMILESCCOc1ccc(S(=O)(=O)N2C[C@@H](C(=O)O)c3ccccc32)cc1
InChIInChI=1S/C17H17NO5S/c1-2-23-12-7-9-13(10-8-12)24(21,22)18-11-15(17(19)20)14-5-3-4-6-16(14)18/h3-10,15H,2,11H2,1H3,(H,19,20)/t15-/m1/s1
InChIKeyMVPUYDHNQLOYNN-OAHLLOKOSA-N
MW347.39 g/mol
LogP2.46
Rot. Bonds5

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

(3S)-1-(4-ethoxyphenyl)sulfonyl-2,3-dihydroindole-3-carboxylic acid (PubChem CID 95632088) has the molecular formula C17H17NO5S and a molecular weight of 347.39 g/mol. Its IUPAC name is (3S)-1-(4-ethoxyphenyl)sulfonyl-2,3-dihydroindole-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(4-ethoxyphenyl)sulfonyl-2,3-dihydroindole-3-carboxylic acid
PubChem CID95632088
Molecular FormulaC17H17NO5S
Molecular Weight347.39 g/mol
Exact Mass347.08
IUPAC Name(3S)-1-(4-ethoxyphenyl)sulfonyl-2,3-dihydroindole-3-carboxylic acid
SMILESCCOc1ccc(S(=O)(=O)N2C[C@@H](C(=O)O)c3ccccc32)cc1
InChIInChI=1S/C17H17NO5S/c1-2-23-12-7-9-13(10-8-12)24(21,22)18-11-15(17(19)20)14-5-3-4-6-16(14)18/h3-10,15H,2,11H2,1H3,(H,19,20)/t15-/m1/s1
InChIKeyMVPUYDHNQLOYNN-OAHLLOKOSA-N
XLogP2.46
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(3-methyl-2,3-dihydroindol-1-yl)sulfonyl]phenoxy]acetic acid
CID 56797616
1-[(6-chloro-3-pyridinyl)sulfonyl]-2,3-dihydroindole-3-carboxylic acid
CID 91643080
(3R)-1-(5-carbamoyl-1-methylpyrrol-3-yl)sulfonyl-2,3-dihydroindole-3-carboxylic acid
CID 95632093
4-[[(3S)-3-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoic acid
CID 95578840
4-[[(3R)-3-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoic acid
CID 95578841
1-(1-methylpyrazol-3-yl)sulfonyl-2,3-dihydroindole-3-carboxylic acid
CID 166231449
1-(4-ethoxyphenyl)sulfonyl-8-methyl-3,4-dihydro-2H-quinolin-4-ol
CID 110637065
1-(4-ethoxyphenyl)sulfonylpyrrolidine-3,4-diol
CID 106672603
3-methoxy-1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindole
CID 132581058
methyl 4-[(3-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
CID 60534669
(3R)-2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 1179734
(3S,4S)-1-(4-ethoxyphenyl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid
CID 135090575

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-ethoxyphenyl)sulfonyl-2,3-dihydroindole-3-carboxylic acid?
The IUPAC name of (3S)-1-(4-ethoxyphenyl)sulfonyl-2,3-dihydroindole-3-carboxylic acid (CID 95632088) is (3S)-1-(4-ethoxyphenyl)sulfonyl-2,3-dihydroindole-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(4-ethoxyphenyl)sulfonyl-2,3-dihydroindole-3-carboxylic acid?
The canonical SMILES for (3S)-1-(4-ethoxyphenyl)sulfonyl-2,3-dihydroindole-3-carboxylic acid is CCOc1ccc(S(=O)(=O)N2C[C@@H](C(=O)O)c3ccccc32)cc1.
What is the InChIKey of (3S)-1-(4-ethoxyphenyl)sulfonyl-2,3-dihydroindole-3-carboxylic acid?
The InChIKey is MVPUYDHNQLOYNN-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H17NO5S/c1-2-23-12-7-9-13(10-8-12)24(21,22)18-11-15(17(19)20)14-5-3-4-6-16(14)18/h3-10,15H,2,11H2,1H3,(H,19,20)/t15-/m1/s1.
What are the key properties of (3S)-1-(4-ethoxyphenyl)sulfonyl-2,3-dihydroindole-3-carboxylic acid?
(3S)-1-(4-ethoxyphenyl)sulfonyl-2,3-dihydroindole-3-carboxylic acid has a molecular weight of 347.39 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-ethoxyphenyl)sulfonyl-2,3-dihydroindole-3-carboxylic acid is sourced from PubChem (CID 95632088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).