(E)-3-[1-[2-(1-cyanocyclobutyl)-4-(2,4,6-trichlorophenyl)-1H-pyrrole-3-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid

C28H20Cl3N3O3 — CID 154632045

About (E)-3-[1-[2-(1-cyanocyclobutyl)-4-(2,4,6-trichlorophenyl)-1H-pyrrole-3-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid

(E)-3-[1-[2-(1-cyanocyclobutyl)-4-(2,4,6-trichlorophenyl)-1H-pyrrole-3-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid (PubChem CID 154632045) has the molecular formula C28H20Cl3N3O3 and a molecular weight of 552.85 g/mol. Its IUPAC name is (E)-3-[1-[2-(1-cyanocyclobutyl)-4-(2,4,6-trichlorophenyl)-1H-pyrrole-3-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[1-[2-(1-cyanocyclobutyl)-4-(2,4,6-trichlorophenyl)-1H-pyrrole-3-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid
• PubChem CID: 154632045
• Molecular Formula: C28H20Cl3N3O3
• Molecular Weight: 552.85 g/mol
• Exact Mass: 551.06
• IUPAC Name: (E)-3-[1-[2-(1-cyanocyclobutyl)-4-(2,4,6-trichlorophenyl)-1H-pyrrole-3-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid
• SMILES: Cc1cn(C(=O)c2c(-c3c(Cl)cc(Cl)cc3Cl)c[nH]c2C2(C#N)CCC2)c2cccc(/C=C/C(=O)O)c12
• InChI: InChI=1S/C28H20Cl3N3O3/c1-15-13-34(21-5-2-4-16(23(15)21)6-7-22(35)36)27(37)25-18(24-19(30)10-17(29)11-20(24)31)12-33-26(25)28(14-32)8-3-9-28/h2,4-7,10-13,33H,3,8-9H2,1H3,(H,35,36)/b7-6+
• InChIKey: OVPDXWSDOBPHTA-VOTSOKGWSA-N
• XLogP: 7.64
• TPSA: 98.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.85
LogP ≤ 5	7.64
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 (E)-3-[1-[2-(1-cyanocyclobutyl)-4-(2,4,6-trichlorophenyl)-1H-pyrrole-3-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid?

The IUPAC name of (E)-3-[1-[2-(1-cyanocyclobutyl)-4-(2,4,6-trichlorophenyl)-1H-pyrrole-3-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid (CID 154632045) is (E)-3-[1-[2-(1-cyanocyclobutyl)-4-(2,4,6-trichlorophenyl)-1H-pyrrole-3-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[1-[2-(1-cyanocyclobutyl)-4-(2,4,6-trichlorophenyl)-1H-pyrrole-3-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[1-[2-(1-cyanocyclobutyl)-4-(2,4,6-trichlorophenyl)-1H-pyrrole-3-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid is Cc1cn(C(=O)c2c(-c3c(Cl)cc(Cl)cc3Cl)c[nH]c2C2(C#N)CCC2)c2cccc(/C=C/C(=O)O)c12.

What is the InChIKey of (E)-3-[1-[2-(1-cyanocyclobutyl)-4-(2,4,6-trichlorophenyl)-1H-pyrrole-3-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid?

The InChIKey is OVPDXWSDOBPHTA-VOTSOKGWSA-N. The full InChI is InChI=1S/C28H20Cl3N3O3/c1-15-13-34(21-5-2-4-16(23(15)21)6-7-22(35)36)27(37)25-18(24-19(30)10-17(29)11-20(24)31)12-33-26(25)28(14-32)8-3-9-28/h2,4-7,10-13,33H,3,8-9H2,1H3,(H,35,36)/b7-6+.

What are the key properties of (E)-3-[1-[2-(1-cyanocyclobutyl)-4-(2,4,6-trichlorophenyl)-1H-pyrrole-3-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid?

(E)-3-[1-[2-(1-cyanocyclobutyl)-4-(2,4,6-trichlorophenyl)-1H-pyrrole-3-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid has a molecular weight of 552.85 g/mol, XLogP of 7.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[1-[2-(1-cyanocyclobutyl)-4-(2,4,6-trichlorophenyl)-1H-pyrrole-3-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 154632045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).