2-[4-[2-(5-benzhydryl-2-oxo-1-pyridinyl)ethylcarbamoyl]indol-1-yl]acetic acid

C31H27N3O4 — CID 68535352

IUPAC2-[4-[2-(5-benzhydryl-2-oxo-1-pyridinyl)ethylcarbamoyl]indol-1-yl]acetic acid
SMILESO=C(O)Cn1ccc2c(C(=O)NCCn3cc(C(c4ccccc4)c4ccccc4)ccc3=O)cccc21
InChIInChI=1S/C31H27N3O4/c35-28-15-14-24(30(22-8-3-1-4-9-22)23-10-5-2-6-11-23)20-34(28)19-17-32-31(38)26-12-7-13-27-25(26)16-18-33(27)21-29(36)37/h1-16,18,20,30H,17,19,21H2,(H,32,38)(H,36,37)
InChIKeyOCTTWOODRJNBMV-UHFFFAOYSA-N
MW505.57 g/mol
LogP4.50
Rot. Bonds9

About 2-[4-[2-(5-benzhydryl-2-oxo-1-pyridinyl)ethylcarbamoyl]indol-1-yl]acetic acid

2-[4-[2-(5-benzhydryl-2-oxo-1-pyridinyl)ethylcarbamoyl]indol-1-yl]acetic acid (PubChem CID 68535352) has the molecular formula C31H27N3O4 and a molecular weight of 505.57 g/mol. Its IUPAC name is 2-[4-[2-(5-benzhydryl-2-oxo-1-pyridinyl)ethylcarbamoyl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(5-benzhydryl-2-oxo-1-pyridinyl)ethylcarbamoyl]indol-1-yl]acetic acid
PubChem CID68535352
Molecular FormulaC31H27N3O4
Molecular Weight505.57 g/mol
Exact Mass505.20
IUPAC Name2-[4-[2-(5-benzhydryl-2-oxo-1-pyridinyl)ethylcarbamoyl]indol-1-yl]acetic acid
SMILESO=C(O)Cn1ccc2c(C(=O)NCCn3cc(C(c4ccccc4)c4ccccc4)ccc3=O)cccc21
InChIInChI=1S/C31H27N3O4/c35-28-15-14-24(30(22-8-3-1-4-9-22)23-10-5-2-6-11-23)20-34(28)19-17-32-31(38)26-12-7-13-27-25(26)16-18-33(27)21-29(36)37/h1-16,18,20,30H,17,19,21H2,(H,32,38)(H,36,37)
InChIKeyOCTTWOODRJNBMV-UHFFFAOYSA-N
XLogP4.50
TPSA93.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.57
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(5-benzhydryl-2-oxo-1-pyridinyl)ethylcarbamoyl]indol-1-yl]acetic acid?
The IUPAC name of 2-[4-[2-(5-benzhydryl-2-oxo-1-pyridinyl)ethylcarbamoyl]indol-1-yl]acetic acid (CID 68535352) is 2-[4-[2-(5-benzhydryl-2-oxo-1-pyridinyl)ethylcarbamoyl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-(5-benzhydryl-2-oxo-1-pyridinyl)ethylcarbamoyl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[2-(5-benzhydryl-2-oxo-1-pyridinyl)ethylcarbamoyl]indol-1-yl]acetic acid is O=C(O)Cn1ccc2c(C(=O)NCCn3cc(C(c4ccccc4)c4ccccc4)ccc3=O)cccc21.
What is the InChIKey of 2-[4-[2-(5-benzhydryl-2-oxo-1-pyridinyl)ethylcarbamoyl]indol-1-yl]acetic acid?
The InChIKey is OCTTWOODRJNBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N3O4/c35-28-15-14-24(30(22-8-3-1-4-9-22)23-10-5-2-6-11-23)20-34(28)19-17-32-31(38)26-12-7-13-27-25(26)16-18-33(27)21-29(36)37/h1-16,18,20,30H,17,19,21H2,(H,32,38)(H,36,37).
What are the key properties of 2-[4-[2-(5-benzhydryl-2-oxo-1-pyridinyl)ethylcarbamoyl]indol-1-yl]acetic acid?
2-[4-[2-(5-benzhydryl-2-oxo-1-pyridinyl)ethylcarbamoyl]indol-1-yl]acetic acid has a molecular weight of 505.57 g/mol, XLogP of 4.50, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(5-benzhydryl-2-oxo-1-pyridinyl)ethylcarbamoyl]indol-1-yl]acetic acid is sourced from PubChem (CID 68535352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).