3-[1-[4-(4-methoxyphenyl)phenyl]sulfonyl-5-propan-2-yloxyindol-3-yl]propanoic acid

C27H27NO6S — CID 58837970

IUPAC3-[1-[4-(4-methoxyphenyl)phenyl]sulfonyl-5-propan-2-yloxyindol-3-yl]propanoic acid
SMILESCOc1ccc(-c2ccc(S(=O)(=O)n3cc(CCC(=O)O)c4cc(OC(C)C)ccc43)cc2)cc1
InChIInChI=1S/C27H27NO6S/c1-18(2)34-23-11-14-26-25(16-23)21(8-15-27(29)30)17-28(26)35(31,32)24-12-6-20(7-13-24)19-4-9-22(33-3)10-5-19/h4-7,9-14,16-18H,8,15H2,1-3H3,(H,29,30)
InChIKeyFOJJPFQBVSUZGA-UHFFFAOYSA-N
MW493.58 g/mol
LogP5.36
Rot. Bonds9

About 3-[1-[4-(4-methoxyphenyl)phenyl]sulfonyl-5-propan-2-yloxyindol-3-yl]propanoic acid

3-[1-[4-(4-methoxyphenyl)phenyl]sulfonyl-5-propan-2-yloxyindol-3-yl]propanoic acid (PubChem CID 58837970) has the molecular formula C27H27NO6S and a molecular weight of 493.58 g/mol. Its IUPAC name is 3-[1-[4-(4-methoxyphenyl)phenyl]sulfonyl-5-propan-2-yloxyindol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[4-(4-methoxyphenyl)phenyl]sulfonyl-5-propan-2-yloxyindol-3-yl]propanoic acid
PubChem CID58837970
Molecular FormulaC27H27NO6S
Molecular Weight493.58 g/mol
Exact Mass493.16
IUPAC Name3-[1-[4-(4-methoxyphenyl)phenyl]sulfonyl-5-propan-2-yloxyindol-3-yl]propanoic acid
SMILESCOc1ccc(-c2ccc(S(=O)(=O)n3cc(CCC(=O)O)c4cc(OC(C)C)ccc43)cc2)cc1
InChIInChI=1S/C27H27NO6S/c1-18(2)34-23-11-14-26-25(16-23)21(8-15-27(29)30)17-28(26)35(31,32)24-12-6-20(7-13-24)19-4-9-22(33-3)10-5-19/h4-7,9-14,16-18H,8,15H2,1-3H3,(H,29,30)
InChIKeyFOJJPFQBVSUZGA-UHFFFAOYSA-N
XLogP5.36
TPSA94.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.58
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(4-methoxyphenyl)phenyl]sulfonyl-5-propan-2-yloxyindol-3-yl]propanoic acid?
The IUPAC name of 3-[1-[4-(4-methoxyphenyl)phenyl]sulfonyl-5-propan-2-yloxyindol-3-yl]propanoic acid (CID 58837970) is 3-[1-[4-(4-methoxyphenyl)phenyl]sulfonyl-5-propan-2-yloxyindol-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-[4-(4-methoxyphenyl)phenyl]sulfonyl-5-propan-2-yloxyindol-3-yl]propanoic acid?
The canonical SMILES for 3-[1-[4-(4-methoxyphenyl)phenyl]sulfonyl-5-propan-2-yloxyindol-3-yl]propanoic acid is COc1ccc(-c2ccc(S(=O)(=O)n3cc(CCC(=O)O)c4cc(OC(C)C)ccc43)cc2)cc1.
What is the InChIKey of 3-[1-[4-(4-methoxyphenyl)phenyl]sulfonyl-5-propan-2-yloxyindol-3-yl]propanoic acid?
The InChIKey is FOJJPFQBVSUZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO6S/c1-18(2)34-23-11-14-26-25(16-23)21(8-15-27(29)30)17-28(26)35(31,32)24-12-6-20(7-13-24)19-4-9-22(33-3)10-5-19/h4-7,9-14,16-18H,8,15H2,1-3H3,(H,29,30).
What are the key properties of 3-[1-[4-(4-methoxyphenyl)phenyl]sulfonyl-5-propan-2-yloxyindol-3-yl]propanoic acid?
3-[1-[4-(4-methoxyphenyl)phenyl]sulfonyl-5-propan-2-yloxyindol-3-yl]propanoic acid has a molecular weight of 493.58 g/mol, XLogP of 5.36, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(4-methoxyphenyl)phenyl]sulfonyl-5-propan-2-yloxyindol-3-yl]propanoic acid is sourced from PubChem (CID 58837970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).