(E)-N-[[1-(4-chlorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

C28H19ClF3N3O — CID 130247492

About (E)-N-[[1-(4-chlorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

(E)-N-[[1-(4-chlorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 130247492) has the molecular formula C28H19ClF3N3O and a molecular weight of 505.93 g/mol. Its IUPAC name is (E)-N-[[1-(4-chlorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[[1-(4-chlorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
• PubChem CID: 130247492
• Molecular Formula: C28H19ClF3N3O
• Molecular Weight: 505.93 g/mol
• Exact Mass: 505.12
• IUPAC Name: (E)-N-[[1-(4-chlorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
• SMILES: O=C(/C=C/c1ccc(C(F)(F)F)cc1)NCc1cc2c([nH]c3ccccc32)c(-c2ccc(Cl)cc2)n1
• InChI: InChI=1S/C28H19ClF3N3O/c29-20-12-8-18(9-13-20)26-27-23(22-3-1-2-4-24(22)35-27)15-21(34-26)16-33-25(36)14-7-17-5-10-19(11-6-17)28(30,31)32/h1-15,35H,16H2,(H,33,36)/b14-7+
• InChIKey: IIZSFBLLKYXTGV-VGOFMYFVSA-N
• XLogP: 7.38
• TPSA: 57.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.93
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[1-(4-chlorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

The IUPAC name of (E)-N-[[1-(4-chlorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 130247492) is (E)-N-[[1-(4-chlorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

What is the SMILES notation for (E)-N-[[1-(4-chlorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

The canonical SMILES for (E)-N-[[1-(4-chlorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is O=C(/C=C/c1ccc(C(F)(F)F)cc1)NCc1cc2c([nH]c3ccccc32)c(-c2ccc(Cl)cc2)n1.

What is the InChIKey of (E)-N-[[1-(4-chlorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

The InChIKey is IIZSFBLLKYXTGV-VGOFMYFVSA-N. The full InChI is InChI=1S/C28H19ClF3N3O/c29-20-12-8-18(9-13-20)26-27-23(22-3-1-2-4-24(22)35-27)15-21(34-26)16-33-25(36)14-7-17-5-10-19(11-6-17)28(30,31)32/h1-15,35H,16H2,(H,33,36)/b14-7+.

What are the key properties of (E)-N-[[1-(4-chlorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

(E)-N-[[1-(4-chlorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 505.93 g/mol, XLogP of 7.38, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[[1-(4-chlorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 130247492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).