(E)-2-phenyl-3-[4-[(4-phenylbenzoyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid

C29H21N3O3 — CID 18400731

About (E)-2-phenyl-3-[4-[(4-phenylbenzoyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid

(E)-2-phenyl-3-[4-[(4-phenylbenzoyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid (PubChem CID 18400731) has the molecular formula C29H21N3O3 and a molecular weight of 459.51 g/mol. Its IUPAC name is (E)-2-phenyl-3-[4-[(4-phenylbenzoyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-2-phenyl-3-[4-[(4-phenylbenzoyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid
• PubChem CID: 18400731
• Molecular Formula: C29H21N3O3
• Molecular Weight: 459.51 g/mol
• Exact Mass: 459.16
• IUPAC Name: (E)-2-phenyl-3-[4-[(4-phenylbenzoyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid
• SMILES: O=C(O)/C(=C/c1c[nH]c2nccc(NC(=O)c3ccc(-c4ccccc4)cc3)c12)c1ccccc1
• InChI: InChI=1S/C29H21N3O3/c33-28(22-13-11-20(12-14-22)19-7-3-1-4-8-19)32-25-15-16-30-27-26(25)23(18-31-27)17-24(29(34)35)21-9-5-2-6-10-21/h1-18H,(H,34,35)(H2,30,31,32,33)/b24-17+
• InChIKey: FMVHSVIAUMEWHF-JJIBRWJFSA-N
• XLogP: 6.11
• TPSA: 95.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.51
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-2-phenyl-3-[4-[(4-phenylbenzoyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid?

The IUPAC name of (E)-2-phenyl-3-[4-[(4-phenylbenzoyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid (CID 18400731) is (E)-2-phenyl-3-[4-[(4-phenylbenzoyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid.

What is the SMILES notation for (E)-2-phenyl-3-[4-[(4-phenylbenzoyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid?

The canonical SMILES for (E)-2-phenyl-3-[4-[(4-phenylbenzoyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid is O=C(O)/C(=C/c1c[nH]c2nccc(NC(=O)c3ccc(-c4ccccc4)cc3)c12)c1ccccc1.

What is the InChIKey of (E)-2-phenyl-3-[4-[(4-phenylbenzoyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid?

The InChIKey is FMVHSVIAUMEWHF-JJIBRWJFSA-N. The full InChI is InChI=1S/C29H21N3O3/c33-28(22-13-11-20(12-14-22)19-7-3-1-4-8-19)32-25-15-16-30-27-26(25)23(18-31-27)17-24(29(34)35)21-9-5-2-6-10-21/h1-18H,(H,34,35)(H2,30,31,32,33)/b24-17+.

What are the key properties of (E)-2-phenyl-3-[4-[(4-phenylbenzoyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid?

(E)-2-phenyl-3-[4-[(4-phenylbenzoyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid has a molecular weight of 459.51 g/mol, XLogP of 6.11, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-phenyl-3-[4-[(4-phenylbenzoyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid is sourced from PubChem (CID 18400731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).