3-[5-[(4-methylphenyl)methoxy]-1-[1-oxo-1-(2-phenylethylamino)propan-2-yl]indol-3-yl]prop-2-enoic acid

C30H30N2O4 — CID 57020473

About 3-[5-[(4-methylphenyl)methoxy]-1-[1-oxo-1-(2-phenylethylamino)propan-2-yl]indol-3-yl]prop-2-enoic acid

3-[5-[(4-methylphenyl)methoxy]-1-[1-oxo-1-(2-phenylethylamino)propan-2-yl]indol-3-yl]prop-2-enoic acid (PubChem CID 57020473) has the molecular formula C30H30N2O4 and a molecular weight of 482.58 g/mol. Its IUPAC name is 3-[5-[(4-methylphenyl)methoxy]-1-[1-oxo-1-(2-phenylethylamino)propan-2-yl]indol-3-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[5-[(4-methylphenyl)methoxy]-1-[1-oxo-1-(2-phenylethylamino)propan-2-yl]indol-3-yl]prop-2-enoic acid
• PubChem CID: 57020473
• Molecular Formula: C30H30N2O4
• Molecular Weight: 482.58 g/mol
• Exact Mass: 482.22
• IUPAC Name: 3-[5-[(4-methylphenyl)methoxy]-1-[1-oxo-1-(2-phenylethylamino)propan-2-yl]indol-3-yl]prop-2-enoic acid
• SMILES: Cc1ccc(COc2ccc3c(c2)c(C=CC(=O)O)cn3C(C)C(=O)NCCc2ccccc2)cc1
• InChI: InChI=1S/C30H30N2O4/c1-21-8-10-24(11-9-21)20-36-26-13-14-28-27(18-26)25(12-15-29(33)34)19-32(28)22(2)30(35)31-17-16-23-6-4-3-5-7-23/h3-15,18-19,22H,16-17,20H2,1-2H3,(H,31,35)(H,33,34)
• InChIKey: GFOUJWSREZESEW-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 80.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.58
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4-methylphenyl)methoxy]-1-[1-oxo-1-(2-phenylethylamino)propan-2-yl]indol-3-yl]prop-2-enoic acid?

The IUPAC name of 3-[5-[(4-methylphenyl)methoxy]-1-[1-oxo-1-(2-phenylethylamino)propan-2-yl]indol-3-yl]prop-2-enoic acid (CID 57020473) is 3-[5-[(4-methylphenyl)methoxy]-1-[1-oxo-1-(2-phenylethylamino)propan-2-yl]indol-3-yl]prop-2-enoic acid.

What is the SMILES notation for 3-[5-[(4-methylphenyl)methoxy]-1-[1-oxo-1-(2-phenylethylamino)propan-2-yl]indol-3-yl]prop-2-enoic acid?

The canonical SMILES for 3-[5-[(4-methylphenyl)methoxy]-1-[1-oxo-1-(2-phenylethylamino)propan-2-yl]indol-3-yl]prop-2-enoic acid is Cc1ccc(COc2ccc3c(c2)c(C=CC(=O)O)cn3C(C)C(=O)NCCc2ccccc2)cc1.

What is the InChIKey of 3-[5-[(4-methylphenyl)methoxy]-1-[1-oxo-1-(2-phenylethylamino)propan-2-yl]indol-3-yl]prop-2-enoic acid?

The InChIKey is GFOUJWSREZESEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O4/c1-21-8-10-24(11-9-21)20-36-26-13-14-28-27(18-26)25(12-15-29(33)34)19-32(28)22(2)30(35)31-17-16-23-6-4-3-5-7-23/h3-15,18-19,22H,16-17,20H2,1-2H3,(H,31,35)(H,33,34).

What are the key properties of 3-[5-[(4-methylphenyl)methoxy]-1-[1-oxo-1-(2-phenylethylamino)propan-2-yl]indol-3-yl]prop-2-enoic acid?

3-[5-[(4-methylphenyl)methoxy]-1-[1-oxo-1-(2-phenylethylamino)propan-2-yl]indol-3-yl]prop-2-enoic acid has a molecular weight of 482.58 g/mol, XLogP of 5.55, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(4-methylphenyl)methoxy]-1-[1-oxo-1-(2-phenylethylamino)propan-2-yl]indol-3-yl]prop-2-enoic acid is sourced from PubChem (CID 57020473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).