2-[N-[[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methyl]anilino]acetic acid

C30H28N2O3 — CID 142822410

About 2-[N-[[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methyl]anilino]acetic acid

2-[N-[[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methyl]anilino]acetic acid (PubChem CID 142822410) has the molecular formula C30H28N2O3 and a molecular weight of 464.57 g/mol. Its IUPAC name is 2-[N-[[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methyl]anilino]acetic acid.

Molecular Properties

• Compound Name: 2-[N-[[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methyl]anilino]acetic acid
• PubChem CID: 142822410
• Molecular Formula: C30H28N2O3
• Molecular Weight: 464.57 g/mol
• Exact Mass: 464.21
• IUPAC Name: 2-[N-[[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methyl]anilino]acetic acid
• SMILES: Cc1ccc(C(=O)c2cccn2C/C=C/c2cccc(CN(CC(=O)O)c3ccccc3)c2)cc1
• InChI: InChI=1S/C30H28N2O3/c1-23-14-16-26(17-15-23)30(35)28-13-7-19-31(28)18-6-10-24-8-5-9-25(20-24)21-32(22-29(33)34)27-11-3-2-4-12-27/h2-17,19-20H,18,21-22H2,1H3,(H,33,34)/b10-6+
• InChIKey: WETBQVVHESPGPS-UXBLZVDNSA-N
• XLogP: 5.83
• TPSA: 62.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.57
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[N-[[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methyl]anilino]acetic acid?

The IUPAC name of 2-[N-[[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methyl]anilino]acetic acid (CID 142822410) is 2-[N-[[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methyl]anilino]acetic acid.

What is the SMILES notation for 2-[N-[[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methyl]anilino]acetic acid?

The canonical SMILES for 2-[N-[[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methyl]anilino]acetic acid is Cc1ccc(C(=O)c2cccn2C/C=C/c2cccc(CN(CC(=O)O)c3ccccc3)c2)cc1.

What is the InChIKey of 2-[N-[[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methyl]anilino]acetic acid?

The InChIKey is WETBQVVHESPGPS-UXBLZVDNSA-N. The full InChI is InChI=1S/C30H28N2O3/c1-23-14-16-26(17-15-23)30(35)28-13-7-19-31(28)18-6-10-24-8-5-9-25(20-24)21-32(22-29(33)34)27-11-3-2-4-12-27/h2-17,19-20H,18,21-22H2,1H3,(H,33,34)/b10-6+.

What are the key properties of 2-[N-[[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methyl]anilino]acetic acid?

2-[N-[[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methyl]anilino]acetic acid has a molecular weight of 464.57 g/mol, XLogP of 5.83, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-[[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methyl]anilino]acetic acid is sourced from PubChem (CID 142822410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).