(E)-N-[[1-[4-(trifluoromethyl)phenyl]-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

C31H26F3N3O4 — CID 130247495

About (E)-N-[[1-[4-(trifluoromethyl)phenyl]-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

(E)-N-[[1-[4-(trifluoromethyl)phenyl]-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (PubChem CID 130247495) has the molecular formula C31H26F3N3O4 and a molecular weight of 561.56 g/mol. Its IUPAC name is (E)-N-[[1-[4-(trifluoromethyl)phenyl]-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[[1-[4-(trifluoromethyl)phenyl]-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
• PubChem CID: 130247495
• Molecular Formula: C31H26F3N3O4
• Molecular Weight: 561.56 g/mol
• Exact Mass: 561.19
• IUPAC Name: (E)-N-[[1-[4-(trifluoromethyl)phenyl]-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
• SMILES: COc1cc(/C=C/C(=O)NCc2cc3c([nH]c4ccccc43)c(-c3ccc(C(F)(F)F)cc3)n2)cc(OC)c1OC
• InChI: InChI=1S/C31H26F3N3O4/c1-39-25-14-18(15-26(40-2)30(25)41-3)8-13-27(38)35-17-21-16-23-22-6-4-5-7-24(22)37-29(23)28(36-21)19-9-11-20(12-10-19)31(32,33)34/h4-16,37H,17H2,1-3H3,(H,35,38)/b13-8+
• InChIKey: FADIESYDPSYBBZ-MDWZMJQESA-N
• XLogP: 6.76
• TPSA: 85.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.56
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-(trifluoromethyl)phenyl]-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?

The IUPAC name of (E)-N-[[1-[4-(trifluoromethyl)phenyl]-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (CID 130247495) is (E)-N-[[1-[4-(trifluoromethyl)phenyl]-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.

What is the SMILES notation for (E)-N-[[1-[4-(trifluoromethyl)phenyl]-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?

The canonical SMILES for (E)-N-[[1-[4-(trifluoromethyl)phenyl]-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is COc1cc(/C=C/C(=O)NCc2cc3c([nH]c4ccccc43)c(-c3ccc(C(F)(F)F)cc3)n2)cc(OC)c1OC.

What is the InChIKey of (E)-N-[[1-[4-(trifluoromethyl)phenyl]-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?

The InChIKey is FADIESYDPSYBBZ-MDWZMJQESA-N. The full InChI is InChI=1S/C31H26F3N3O4/c1-39-25-14-18(15-26(40-2)30(25)41-3)8-13-27(38)35-17-21-16-23-22-6-4-5-7-24(22)37-29(23)28(36-21)19-9-11-20(12-10-19)31(32,33)34/h4-16,37H,17H2,1-3H3,(H,35,38)/b13-8+.

What are the key properties of (E)-N-[[1-[4-(trifluoromethyl)phenyl]-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?

(E)-N-[[1-[4-(trifluoromethyl)phenyl]-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide has a molecular weight of 561.56 g/mol, XLogP of 6.76, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[[1-[4-(trifluoromethyl)phenyl]-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 130247495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).