2-[3-(1-benzothiophene-2-carbonyl)-5-(4-methylphenyl)indol-1-yl]acetic acid

C26H19NO3S — CID 10410149

IUPAC2-[3-(1-benzothiophene-2-carbonyl)-5-(4-methylphenyl)indol-1-yl]acetic acid
SMILESCc1ccc(-c2ccc3c(c2)c(C(=O)c2cc4ccccc4s2)cn3CC(=O)O)cc1
InChIInChI=1S/C26H19NO3S/c1-16-6-8-17(9-7-16)18-10-11-22-20(12-18)21(14-27(22)15-25(28)29)26(30)24-13-19-4-2-3-5-23(19)31-24/h2-14H,15H2,1H3,(H,28,29)
InChIKeyCXEPVHVHLRCZRA-UHFFFAOYSA-N
MW425.51 g/mol
LogP6.15
Rot. Bonds5

About 2-[3-(1-benzothiophene-2-carbonyl)-5-(4-methylphenyl)indol-1-yl]acetic acid

2-[3-(1-benzothiophene-2-carbonyl)-5-(4-methylphenyl)indol-1-yl]acetic acid (PubChem CID 10410149) has the molecular formula C26H19NO3S and a molecular weight of 425.51 g/mol. Its IUPAC name is 2-[3-(1-benzothiophene-2-carbonyl)-5-(4-methylphenyl)indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(1-benzothiophene-2-carbonyl)-5-(4-methylphenyl)indol-1-yl]acetic acid
PubChem CID10410149
Molecular FormulaC26H19NO3S
Molecular Weight425.51 g/mol
Exact Mass425.11
IUPAC Name2-[3-(1-benzothiophene-2-carbonyl)-5-(4-methylphenyl)indol-1-yl]acetic acid
SMILESCc1ccc(-c2ccc3c(c2)c(C(=O)c2cc4ccccc4s2)cn3CC(=O)O)cc1
InChIInChI=1S/C26H19NO3S/c1-16-6-8-17(9-7-16)18-10-11-22-20(12-18)21(14-27(22)15-25(28)29)26(30)24-13-19-4-2-3-5-23(19)31-24/h2-14H,15H2,1H3,(H,28,29)
InChIKeyCXEPVHVHLRCZRA-UHFFFAOYSA-N
XLogP6.15
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.51
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-benzothiophene-2-carbonyl)-5-(4-methylphenyl)indol-1-yl]acetic acid?
The IUPAC name of 2-[3-(1-benzothiophene-2-carbonyl)-5-(4-methylphenyl)indol-1-yl]acetic acid (CID 10410149) is 2-[3-(1-benzothiophene-2-carbonyl)-5-(4-methylphenyl)indol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(1-benzothiophene-2-carbonyl)-5-(4-methylphenyl)indol-1-yl]acetic acid?
The canonical SMILES for 2-[3-(1-benzothiophene-2-carbonyl)-5-(4-methylphenyl)indol-1-yl]acetic acid is Cc1ccc(-c2ccc3c(c2)c(C(=O)c2cc4ccccc4s2)cn3CC(=O)O)cc1.
What is the InChIKey of 2-[3-(1-benzothiophene-2-carbonyl)-5-(4-methylphenyl)indol-1-yl]acetic acid?
The InChIKey is CXEPVHVHLRCZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19NO3S/c1-16-6-8-17(9-7-16)18-10-11-22-20(12-18)21(14-27(22)15-25(28)29)26(30)24-13-19-4-2-3-5-23(19)31-24/h2-14H,15H2,1H3,(H,28,29).
What are the key properties of 2-[3-(1-benzothiophene-2-carbonyl)-5-(4-methylphenyl)indol-1-yl]acetic acid?
2-[3-(1-benzothiophene-2-carbonyl)-5-(4-methylphenyl)indol-1-yl]acetic acid has a molecular weight of 425.51 g/mol, XLogP of 6.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-benzothiophene-2-carbonyl)-5-(4-methylphenyl)indol-1-yl]acetic acid is sourced from PubChem (CID 10410149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).