(E)-3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]prop-2-enoic acid

C29H28N2O4 — CID 10814139

About (E)-3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]prop-2-enoic acid

(E)-3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]prop-2-enoic acid (PubChem CID 10814139) has the molecular formula C29H28N2O4 and a molecular weight of 468.55 g/mol. Its IUPAC name is (E)-3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]prop-2-enoic acid
• PubChem CID: 10814139
• Molecular Formula: C29H28N2O4
• Molecular Weight: 468.55 g/mol
• Exact Mass: 468.20
• IUPAC Name: (E)-3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]prop-2-enoic acid
• SMILES: CN(CCc1ccccc1)C(=O)Cn1cc(/C=C/C(=O)O)c2cc(OCc3ccccc3)ccc21
• InChI: InChI=1S/C29H28N2O4/c1-30(17-16-22-8-4-2-5-9-22)28(32)20-31-19-24(12-15-29(33)34)26-18-25(13-14-27(26)31)35-21-23-10-6-3-7-11-23/h2-15,18-19H,16-17,20-21H2,1H3,(H,33,34)/b15-12+
• InChIKey: YNNNITGBSYQFHJ-NTCAYCPXSA-N
• XLogP: 5.02
• TPSA: 71.77 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	468.55
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
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 (E)-3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]prop-2-enoic acid?

The IUPAC name of (E)-3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]prop-2-enoic acid (CID 10814139) is (E)-3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]prop-2-enoic acid is CN(CCc1ccccc1)C(=O)Cn1cc(/C=C/C(=O)O)c2cc(OCc3ccccc3)ccc21.

What is the InChIKey of (E)-3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]prop-2-enoic acid?

The InChIKey is YNNNITGBSYQFHJ-NTCAYCPXSA-N. The full InChI is InChI=1S/C29H28N2O4/c1-30(17-16-22-8-4-2-5-9-22)28(32)20-31-19-24(12-15-29(33)34)26-18-25(13-14-27(26)31)35-21-23-10-6-3-7-11-23/h2-15,18-19H,16-17,20-21H2,1H3,(H,33,34)/b15-12+.

What are the key properties of (E)-3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]prop-2-enoic acid?

(E)-3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]prop-2-enoic acid has a molecular weight of 468.55 g/mol, XLogP of 5.02, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]prop-2-enoic acid is sourced from PubChem (CID 10814139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).