3-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]propanoic acid

C19H19NO6S — CID 11395145

IUPAC3-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]propanoic acid
SMILESCOc1ccc(S(=O)(=O)n2cc(CCC(=O)O)c3cc(OC)ccc32)cc1
InChIInChI=1S/C19H19NO6S/c1-25-14-4-7-16(8-5-14)27(23,24)20-12-13(3-10-19(21)22)17-11-15(26-2)6-9-18(17)20/h4-9,11-12H,3,10H2,1-2H3,(H,21,22)
InChIKeyYMPALHOKRBVHOJ-UHFFFAOYSA-N
MW389.43 g/mol
LogP2.91
Rot. Bonds7

About 3-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]propanoic acid

3-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]propanoic acid (PubChem CID 11395145) has the molecular formula C19H19NO6S and a molecular weight of 389.43 g/mol. Its IUPAC name is 3-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]propanoic acid
PubChem CID11395145
Molecular FormulaC19H19NO6S
Molecular Weight389.43 g/mol
Exact Mass389.09
IUPAC Name3-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]propanoic acid
SMILESCOc1ccc(S(=O)(=O)n2cc(CCC(=O)O)c3cc(OC)ccc32)cc1
InChIInChI=1S/C19H19NO6S/c1-25-14-4-7-16(8-5-14)27(23,24)20-12-13(3-10-19(21)22)17-11-15(26-2)6-9-18(17)20/h4-9,11-12H,3,10H2,1-2H3,(H,21,22)
InChIKeyYMPALHOKRBVHOJ-UHFFFAOYSA-N
XLogP2.91
TPSA94.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}-5-methyl-D-tryptophan
CID 42627769
(1-Benzyl-5-methoxy-2-methyl-1H-indol-3-yl)acetic acid
CID 1372
3-(5-methoxy-1H-indol-3-yl)propanoic acid
CID 181137
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-methylbenzenesulfonamide
CID 681823
5-methoxy-1-(phenylsulfonyl)-1H-indole
CID 6473679
MS-245
CID 6918542
(R)-3-(1H-Indol-3-yl)-2-[4-(4-methoxy-phenylethynyl)-benzenesulfonylamino]-propionic acid
CID 10624346
3-(4-Chloro-1-methyl-2,5-dihydropyrrol-3-yl)-5-methoxy-1-(4-propan-2-ylphenyl)sulfonylindole
CID 56663077
3-(4-Chloro-1-methyl-2,5-dihydropyrrol-3-yl)-1-(4-fluorophenyl)sulfonyl-5-methoxyindole
CID 56666540
1-(Benzenesulfonyl)-3-(4-chloro-1-ethyl-2,5-dihydropyrrol-3-yl)-5-methoxyindole
CID 56666541
1-(Benzenesulfonyl)-3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-5-methoxyindole
CID 56683432
5-Methoxy-3-(1-methylpyrrolidin-3-yl)-1-(4-propan-2-ylphenyl)sulfonylindole
CID 56683496

Frequently Asked Questions

What is the IUPAC name of 3-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]propanoic acid?
The IUPAC name of 3-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]propanoic acid (CID 11395145) is 3-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]propanoic acid?
The canonical SMILES for 3-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]propanoic acid is COc1ccc(S(=O)(=O)n2cc(CCC(=O)O)c3cc(OC)ccc32)cc1.
What is the InChIKey of 3-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]propanoic acid?
The InChIKey is YMPALHOKRBVHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO6S/c1-25-14-4-7-16(8-5-14)27(23,24)20-12-13(3-10-19(21)22)17-11-15(26-2)6-9-18(17)20/h4-9,11-12H,3,10H2,1-2H3,(H,21,22).
What are the key properties of 3-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]propanoic acid?
3-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]propanoic acid has a molecular weight of 389.43 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]propanoic acid is sourced from PubChem (CID 11395145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).