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

C28H21Cl2N3O2 — CID 130247188

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

(E)-3-(3,4-dichlorophenyl)-N-[[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide (PubChem CID 130247188) has the molecular formula C28H21Cl2N3O2 and a molecular weight of 502.40 g/mol. Its IUPAC name is (E)-3-(3,4-dichlorophenyl)-N-[[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(3,4-dichlorophenyl)-N-[[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide
• PubChem CID: 130247188
• Molecular Formula: C28H21Cl2N3O2
• Molecular Weight: 502.40 g/mol
• Exact Mass: 501.10
• IUPAC Name: (E)-3-(3,4-dichlorophenyl)-N-[[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide
• SMILES: COc1ccc(-c2nc(CNC(=O)/C=C/c3ccc(Cl)c(Cl)c3)cc3c2[nH]c2ccccc23)cc1
• InChI: InChI=1S/C28H21Cl2N3O2/c1-35-20-10-8-18(9-11-20)27-28-22(21-4-2-3-5-25(21)33-28)15-19(32-27)16-31-26(34)13-7-17-6-12-23(29)24(30)14-17/h2-15,33H,16H2,1H3,(H,31,34)/b13-7+
• InChIKey: LVAKUQPWOXDEES-NTUHNPAUSA-N
• XLogP: 7.03
• TPSA: 67.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.40
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	2
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)-3-(3,4-dichlorophenyl)-N-[[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide?

The IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide (CID 130247188) is (E)-3-(3,4-dichlorophenyl)-N-[[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide.

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

The canonical SMILES for (E)-3-(3,4-dichlorophenyl)-N-[[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide is COc1ccc(-c2nc(CNC(=O)/C=C/c3ccc(Cl)c(Cl)c3)cc3c2[nH]c2ccccc23)cc1.

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

The InChIKey is LVAKUQPWOXDEES-NTUHNPAUSA-N. The full InChI is InChI=1S/C28H21Cl2N3O2/c1-35-20-10-8-18(9-11-20)27-28-22(21-4-2-3-5-25(21)33-28)15-19(32-27)16-31-26(34)13-7-17-6-12-23(29)24(30)14-17/h2-15,33H,16H2,1H3,(H,31,34)/b13-7+.

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

(E)-3-(3,4-dichlorophenyl)-N-[[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide has a molecular weight of 502.40 g/mol, XLogP of 7.03, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(3,4-dichlorophenyl)-N-[[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide is sourced from PubChem (CID 130247188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).