1-[2-(3-fluorophenyl)-3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)propyl]-7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indole

C33H31FN4O2 — CID 162706986

About 1-[2-(3-fluorophenyl)-3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)propyl]-7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indole

1-[2-(3-fluorophenyl)-3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)propyl]-7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indole (PubChem CID 162706986) has the molecular formula C33H31FN4O2 and a molecular weight of 534.64 g/mol. Its IUPAC name is 1-[2-(3-fluorophenyl)-3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)propyl]-7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indole.

Molecular Properties

• Compound Name: 1-[2-(3-fluorophenyl)-3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)propyl]-7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indole
• PubChem CID: 162706986
• Molecular Formula: C33H31FN4O2
• Molecular Weight: 534.64 g/mol
• Exact Mass: 534.24
• IUPAC Name: 1-[2-(3-fluorophenyl)-3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)propyl]-7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indole
• SMILES: COc1ccc2c3c([nH]c2c1)C(CC(CC1=NCCc2c1[nH]c1cc(OC)ccc21)c1cccc(F)c1)=NCC3
• InChI: InChI=1S/C33H31FN4O2/c1-39-22-6-8-24-26-10-12-35-30(32(26)37-28(24)17-22)15-20(19-4-3-5-21(34)14-19)16-31-33-27(11-13-36-31)25-9-7-23(40-2)18-29(25)38-33/h3-9,14,17-18,20,37-38H,10-13,15-16H2,1-2H3
• InChIKey: BACHZDAODVJPSK-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 74.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.64
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenyl)-3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)propyl]-7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indole?

The IUPAC name of 1-[2-(3-fluorophenyl)-3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)propyl]-7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indole (CID 162706986) is 1-[2-(3-fluorophenyl)-3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)propyl]-7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indole.

What is the SMILES notation for 1-[2-(3-fluorophenyl)-3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)propyl]-7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indole?

The canonical SMILES for 1-[2-(3-fluorophenyl)-3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)propyl]-7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indole is COc1ccc2c3c([nH]c2c1)C(CC(CC1=NCCc2c1[nH]c1cc(OC)ccc21)c1cccc(F)c1)=NCC3.

What is the InChIKey of 1-[2-(3-fluorophenyl)-3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)propyl]-7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indole?

The InChIKey is BACHZDAODVJPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31FN4O2/c1-39-22-6-8-24-26-10-12-35-30(32(26)37-28(24)17-22)15-20(19-4-3-5-21(34)14-19)16-31-33-27(11-13-36-31)25-9-7-23(40-2)18-29(25)38-33/h3-9,14,17-18,20,37-38H,10-13,15-16H2,1-2H3.

What are the key properties of 1-[2-(3-fluorophenyl)-3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)propyl]-7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indole?

1-[2-(3-fluorophenyl)-3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)propyl]-7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indole has a molecular weight of 534.64 g/mol, XLogP of 6.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3-fluorophenyl)-3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)propyl]-7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indole is sourced from PubChem (CID 162706986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).