7-butoxy-9-[6-(7-butoxy-1-methylpyrido[3,4-b]indol-9-yl)hexyl]-1-methylpyrido[3,4-b]indole

C38H46N4O2 — CID 71539378

IUPAC7-butoxy-9-[6-(7-butoxy-1-methylpyrido[3,4-b]indol-9-yl)hexyl]-1-methylpyrido[3,4-b]indole
SMILESCCCCOc1ccc2c3ccnc(C)c3n(CCCCCCn3c4cc(OCCCC)ccc4c4ccnc(C)c43)c2c1
InChIInChI=1S/C38H46N4O2/c1-5-7-23-43-29-13-15-31-33-17-19-39-27(3)37(33)41(35(31)25-29)21-11-9-10-12-22-42-36-26-30(44-24-8-6-2)14-16-32(36)34-18-20-40-28(4)38(34)42/h13-20,25-26H,5-12,21-24H2,1-4H3
InChIKeyYBMKGSZEBBXUAB-UHFFFAOYSA-N
MW590.81 g/mol
LogP9.93
Rot. Bonds15

About 7-butoxy-9-[6-(7-butoxy-1-methylpyrido[3,4-b]indol-9-yl)hexyl]-1-methylpyrido[3,4-b]indole

7-butoxy-9-[6-(7-butoxy-1-methylpyrido[3,4-b]indol-9-yl)hexyl]-1-methylpyrido[3,4-b]indole (PubChem CID 71539378) has the molecular formula C38H46N4O2 and a molecular weight of 590.81 g/mol. Its IUPAC name is 7-butoxy-9-[6-(7-butoxy-1-methylpyrido[3,4-b]indol-9-yl)hexyl]-1-methylpyrido[3,4-b]indole.

Molecular Properties

Compound Name7-butoxy-9-[6-(7-butoxy-1-methylpyrido[3,4-b]indol-9-yl)hexyl]-1-methylpyrido[3,4-b]indole
PubChem CID71539378
Molecular FormulaC38H46N4O2
Molecular Weight590.81 g/mol
Exact Mass590.36
IUPAC Name7-butoxy-9-[6-(7-butoxy-1-methylpyrido[3,4-b]indol-9-yl)hexyl]-1-methylpyrido[3,4-b]indole
SMILESCCCCOc1ccc2c3ccnc(C)c3n(CCCCCCn3c4cc(OCCCC)ccc4c4ccnc(C)c43)c2c1
InChIInChI=1S/C38H46N4O2/c1-5-7-23-43-29-13-15-31-33-17-19-39-27(3)37(33)41(35(31)25-29)21-11-9-10-12-22-42-36-26-30(44-24-8-6-2)14-16-32(36)34-18-20-40-28(4)38(34)42/h13-20,25-26H,5-12,21-24H2,1-4H3
InChIKeyYBMKGSZEBBXUAB-UHFFFAOYSA-N
XLogP9.93
TPSA54.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.81
LogP ≤ 59.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 7-butoxy-9-[6-(7-butoxy-1-methylpyrido[3,4-b]indol-9-yl)hexyl]-1-methylpyrido[3,4-b]indole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-butoxy-9-[6-(7-butoxy-1-methylpyrido[3,4-b]indol-9-yl)hexyl]-1-methylpyrido[3,4-b]indole?
The IUPAC name of 7-butoxy-9-[6-(7-butoxy-1-methylpyrido[3,4-b]indol-9-yl)hexyl]-1-methylpyrido[3,4-b]indole (CID 71539378) is 7-butoxy-9-[6-(7-butoxy-1-methylpyrido[3,4-b]indol-9-yl)hexyl]-1-methylpyrido[3,4-b]indole.
What is the SMILES notation for 7-butoxy-9-[6-(7-butoxy-1-methylpyrido[3,4-b]indol-9-yl)hexyl]-1-methylpyrido[3,4-b]indole?
The canonical SMILES for 7-butoxy-9-[6-(7-butoxy-1-methylpyrido[3,4-b]indol-9-yl)hexyl]-1-methylpyrido[3,4-b]indole is CCCCOc1ccc2c3ccnc(C)c3n(CCCCCCn3c4cc(OCCCC)ccc4c4ccnc(C)c43)c2c1.
What is the InChIKey of 7-butoxy-9-[6-(7-butoxy-1-methylpyrido[3,4-b]indol-9-yl)hexyl]-1-methylpyrido[3,4-b]indole?
The InChIKey is YBMKGSZEBBXUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N4O2/c1-5-7-23-43-29-13-15-31-33-17-19-39-27(3)37(33)41(35(31)25-29)21-11-9-10-12-22-42-36-26-30(44-24-8-6-2)14-16-32(36)34-18-20-40-28(4)38(34)42/h13-20,25-26H,5-12,21-24H2,1-4H3.
What are the key properties of 7-butoxy-9-[6-(7-butoxy-1-methylpyrido[3,4-b]indol-9-yl)hexyl]-1-methylpyrido[3,4-b]indole?
7-butoxy-9-[6-(7-butoxy-1-methylpyrido[3,4-b]indol-9-yl)hexyl]-1-methylpyrido[3,4-b]indole has a molecular weight of 590.81 g/mol, XLogP of 9.93, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butoxy-9-[6-(7-butoxy-1-methylpyrido[3,4-b]indol-9-yl)hexyl]-1-methylpyrido[3,4-b]indole is sourced from PubChem (CID 71539378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).