7-methoxy-1-[3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-2-(2,4,5-trifluorophenyl)propyl]-4,9-dihydro-3H-pyrido[3,4-b]indole

C33H29F3N4O2 — CID 162706973

About 7-methoxy-1-[3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-2-(2,4,5-trifluorophenyl)propyl]-4,9-dihydro-3H-pyrido[3,4-b]indole

7-methoxy-1-[3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-2-(2,4,5-trifluorophenyl)propyl]-4,9-dihydro-3H-pyrido[3,4-b]indole (PubChem CID 162706973) has the molecular formula C33H29F3N4O2 and a molecular weight of 570.62 g/mol. Its IUPAC name is 7-methoxy-1-[3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-2-(2,4,5-trifluorophenyl)propyl]-4,9-dihydro-3H-pyrido[3,4-b]indole.

Molecular Properties

• Compound Name: 7-methoxy-1-[3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-2-(2,4,5-trifluorophenyl)propyl]-4,9-dihydro-3H-pyrido[3,4-b]indole
• PubChem CID: 162706973
• Molecular Formula: C33H29F3N4O2
• Molecular Weight: 570.62 g/mol
• Exact Mass: 570.22
• IUPAC Name: 7-methoxy-1-[3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-2-(2,4,5-trifluorophenyl)propyl]-4,9-dihydro-3H-pyrido[3,4-b]indole
• SMILES: COc1ccc2c3c([nH]c2c1)C(CC(CC1=NCCc2c1[nH]c1cc(OC)ccc21)c1cc(F)c(F)cc1F)=NCC3
• InChI: InChI=1S/C33H29F3N4O2/c1-41-18-3-5-20-22-7-9-37-30(32(22)39-28(20)13-18)11-17(24-15-26(35)27(36)16-25(24)34)12-31-33-23(8-10-38-31)21-6-4-19(42-2)14-29(21)40-33/h3-6,13-17,39-40H,7-12H2,1-2H3
• InChIKey: RZOOSIHZMYUWOC-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 74.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.62
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-1-[3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-2-(2,4,5-trifluorophenyl)propyl]-4,9-dihydro-3H-pyrido[3,4-b]indole?

The IUPAC name of 7-methoxy-1-[3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-2-(2,4,5-trifluorophenyl)propyl]-4,9-dihydro-3H-pyrido[3,4-b]indole (CID 162706973) is 7-methoxy-1-[3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-2-(2,4,5-trifluorophenyl)propyl]-4,9-dihydro-3H-pyrido[3,4-b]indole.

What is the SMILES notation for 7-methoxy-1-[3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-2-(2,4,5-trifluorophenyl)propyl]-4,9-dihydro-3H-pyrido[3,4-b]indole?

The canonical SMILES for 7-methoxy-1-[3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-2-(2,4,5-trifluorophenyl)propyl]-4,9-dihydro-3H-pyrido[3,4-b]indole is COc1ccc2c3c([nH]c2c1)C(CC(CC1=NCCc2c1[nH]c1cc(OC)ccc21)c1cc(F)c(F)cc1F)=NCC3.

What is the InChIKey of 7-methoxy-1-[3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-2-(2,4,5-trifluorophenyl)propyl]-4,9-dihydro-3H-pyrido[3,4-b]indole?

The InChIKey is RZOOSIHZMYUWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F3N4O2/c1-41-18-3-5-20-22-7-9-37-30(32(22)39-28(20)13-18)11-17(24-15-26(35)27(36)16-25(24)34)12-31-33-23(8-10-38-31)21-6-4-19(42-2)14-29(21)40-33/h3-6,13-17,39-40H,7-12H2,1-2H3.

What are the key properties of 7-methoxy-1-[3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-2-(2,4,5-trifluorophenyl)propyl]-4,9-dihydro-3H-pyrido[3,4-b]indole?

7-methoxy-1-[3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-2-(2,4,5-trifluorophenyl)propyl]-4,9-dihydro-3H-pyrido[3,4-b]indole has a molecular weight of 570.62 g/mol, XLogP of 7.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methoxy-1-[3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-2-(2,4,5-trifluorophenyl)propyl]-4,9-dihydro-3H-pyrido[3,4-b]indole is sourced from PubChem (CID 162706973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).