2-[[2-(6-tert-butyl-2-pyridinyl)-1H-indol-5-yl]sulfonyl]acetic acid

C19H20N2O4S — CID 172609123

IUPAC2-[[2-(6-tert-butyl-2-pyridinyl)-1H-indol-5-yl]sulfonyl]acetic acid
SMILESCC(C)(C)c1cccc(-c2cc3cc(S(=O)(=O)CC(=O)O)ccc3[nH]2)n1
InChIInChI=1S/C19H20N2O4S/c1-19(2,3)17-6-4-5-15(21-17)16-10-12-9-13(7-8-14(12)20-16)26(24,25)11-18(22)23/h4-10,20H,11H2,1-3H3,(H,22,23)
InChIKeyWMWPXTLAADTVRA-UHFFFAOYSA-N
MW372.45 g/mol
LogP3.39
Rot. Bonds4

About 2-[[2-(6-tert-butyl-2-pyridinyl)-1H-indol-5-yl]sulfonyl]acetic acid

2-[[2-(6-tert-butyl-2-pyridinyl)-1H-indol-5-yl]sulfonyl]acetic acid (PubChem CID 172609123) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol. Its IUPAC name is 2-[[2-(6-tert-butyl-2-pyridinyl)-1H-indol-5-yl]sulfonyl]acetic acid.

Molecular Properties

Compound Name2-[[2-(6-tert-butyl-2-pyridinyl)-1H-indol-5-yl]sulfonyl]acetic acid
PubChem CID172609123
Molecular FormulaC19H20N2O4S
Molecular Weight372.45 g/mol
Exact Mass372.11
IUPAC Name2-[[2-(6-tert-butyl-2-pyridinyl)-1H-indol-5-yl]sulfonyl]acetic acid
SMILESCC(C)(C)c1cccc(-c2cc3cc(S(=O)(=O)CC(=O)O)ccc3[nH]2)n1
InChIInChI=1S/C19H20N2O4S/c1-19(2,3)17-6-4-5-15(21-17)16-10-12-9-13(7-8-14(12)20-16)26(24,25)11-18(22)23/h4-10,20H,11H2,1-3H3,(H,22,23)
InChIKeyWMWPXTLAADTVRA-UHFFFAOYSA-N
XLogP3.39
TPSA100.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(benzenesulfonyl)-2-phenyl-1H-indole
CID 21432981
2-(3-aminophenyl)sulfonyl-1-[6-tert-butyl-2-(1-phenylethyl)-3-pyridinyl]ethanone
CID 160612987
3-[2-(6-tert-butylpyrimidin-4-yl)-1H-indol-5-yl]-3,3-difluoro-2,2-dimethylpropanoic acid
CID 172609370
2-(4-chloro-3-methylphenyl)sulfonylacetic acid
CID 12678153
2-(benzenesulfonyl)acetic acid;N,N-diethylethanamine
CID 71345032
5-(4-methylsulfonylphenoxy)-2-pyridin-2-yl-1H-indole
CID 151974369
2-[4-[N-methyl-3-(3-methylphenyl)anilino]phenyl]sulfonylacetic acid
CID 129307999
2-(furan-2-yl)-5-methylsulfonyl-1H-indole
CID 22504447
sodium;hydride;2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carboxylic acid
CID 173149999
tert-butyl 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylacetate
CID 59354128
5-methyl-2-(4-methylsulfonylphenyl)-1H-indole
CID 19694484
N-(4-tert-butylphenyl)-2-naphthalen-2-ylsulfonylacetamide
CID 4046357

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(6-tert-butyl-2-pyridinyl)-1H-indol-5-yl]sulfonyl]acetic acid?
The IUPAC name of 2-[[2-(6-tert-butyl-2-pyridinyl)-1H-indol-5-yl]sulfonyl]acetic acid (CID 172609123) is 2-[[2-(6-tert-butyl-2-pyridinyl)-1H-indol-5-yl]sulfonyl]acetic acid.
What is the SMILES notation for 2-[[2-(6-tert-butyl-2-pyridinyl)-1H-indol-5-yl]sulfonyl]acetic acid?
The canonical SMILES for 2-[[2-(6-tert-butyl-2-pyridinyl)-1H-indol-5-yl]sulfonyl]acetic acid is CC(C)(C)c1cccc(-c2cc3cc(S(=O)(=O)CC(=O)O)ccc3[nH]2)n1.
What is the InChIKey of 2-[[2-(6-tert-butyl-2-pyridinyl)-1H-indol-5-yl]sulfonyl]acetic acid?
The InChIKey is WMWPXTLAADTVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4S/c1-19(2,3)17-6-4-5-15(21-17)16-10-12-9-13(7-8-14(12)20-16)26(24,25)11-18(22)23/h4-10,20H,11H2,1-3H3,(H,22,23).
What are the key properties of 2-[[2-(6-tert-butyl-2-pyridinyl)-1H-indol-5-yl]sulfonyl]acetic acid?
2-[[2-(6-tert-butyl-2-pyridinyl)-1H-indol-5-yl]sulfonyl]acetic acid has a molecular weight of 372.45 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(6-tert-butyl-2-pyridinyl)-1H-indol-5-yl]sulfonyl]acetic acid is sourced from PubChem (CID 172609123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).