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

C33H32N4O — CID 163447197

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

1-[2-[2-[(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]phenyl]ethyl]-7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole (PubChem CID 163447197) has the molecular formula C33H32N4O and a molecular weight of 500.65 g/mol. Its IUPAC name is 1-[2-[2-[(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]phenyl]ethyl]-7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole.

Molecular Properties

• Compound Name: 1-[2-[2-[(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]phenyl]ethyl]-7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole
• PubChem CID: 163447197
• Molecular Formula: C33H32N4O
• Molecular Weight: 500.65 g/mol
• Exact Mass: 500.26
• IUPAC Name: 1-[2-[2-[(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]phenyl]ethyl]-7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole
• SMILES: COc1ccc2c3c([nH]c2c1)C(Cc1ccccc1CCC1=NCCc2c1[nH]c1cc(C)ccc21)=NCC3
• InChI: InChI=1S/C33H32N4O/c1-20-7-10-24-26-13-15-34-28(32(26)36-29(24)17-20)12-8-21-5-3-4-6-22(21)18-31-33-27(14-16-35-31)25-11-9-23(38-2)19-30(25)37-33/h3-7,9-11,17,19,36-37H,8,12-16,18H2,1-2H3
• InChIKey: VKYKZVPLJCVCDH-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 65.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.65
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-[2-[(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]phenyl]ethyl]-7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole?

The IUPAC name of 1-[2-[2-[(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]phenyl]ethyl]-7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole (CID 163447197) is 1-[2-[2-[(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]phenyl]ethyl]-7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole.

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

The canonical SMILES for 1-[2-[2-[(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]phenyl]ethyl]-7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole is COc1ccc2c3c([nH]c2c1)C(Cc1ccccc1CCC1=NCCc2c1[nH]c1cc(C)ccc21)=NCC3.

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

The InChIKey is VKYKZVPLJCVCDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N4O/c1-20-7-10-24-26-13-15-34-28(32(26)36-29(24)17-20)12-8-21-5-3-4-6-22(21)18-31-33-27(14-16-35-31)25-11-9-23(38-2)19-30(25)37-33/h3-7,9-11,17,19,36-37H,8,12-16,18H2,1-2H3.

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

1-[2-[2-[(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]phenyl]ethyl]-7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole has a molecular weight of 500.65 g/mol, XLogP of 6.53, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]phenyl]ethyl]-7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole is sourced from PubChem (CID 163447197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).