1-methyl-9-[4-(1-methylpyrido[3,4-b]indol-9-yl)butyl]pyrido[3,4-b]indole

C28H26N4 — CID 71539280

IUPAC1-methyl-9-[4-(1-methylpyrido[3,4-b]indol-9-yl)butyl]pyrido[3,4-b]indole
SMILESCc1nccc2c3ccccc3n(CCCCn3c4ccccc4c4ccnc(C)c43)c12
InChIInChI=1S/C28H26N4/c1-19-27-23(13-15-29-19)21-9-3-5-11-25(21)31(27)17-7-8-18-32-26-12-6-4-10-22(26)24-14-16-30-20(2)28(24)32/h3-6,9-16H,7-8,17-18H2,1-2H3
InChIKeyIRHAYJBQZPPMFS-UHFFFAOYSA-N
MW418.54 g/mol
LogP6.79
Rot. Bonds5

About 1-methyl-9-[4-(1-methylpyrido[3,4-b]indol-9-yl)butyl]pyrido[3,4-b]indole

1-methyl-9-[4-(1-methylpyrido[3,4-b]indol-9-yl)butyl]pyrido[3,4-b]indole (PubChem CID 71539280) has the molecular formula C28H26N4 and a molecular weight of 418.54 g/mol. Its IUPAC name is 1-methyl-9-[4-(1-methylpyrido[3,4-b]indol-9-yl)butyl]pyrido[3,4-b]indole.

Molecular Properties

Compound Name1-methyl-9-[4-(1-methylpyrido[3,4-b]indol-9-yl)butyl]pyrido[3,4-b]indole
PubChem CID71539280
Molecular FormulaC28H26N4
Molecular Weight418.54 g/mol
Exact Mass418.22
IUPAC Name1-methyl-9-[4-(1-methylpyrido[3,4-b]indol-9-yl)butyl]pyrido[3,4-b]indole
SMILESCc1nccc2c3ccccc3n(CCCCn3c4ccccc4c4ccnc(C)c43)c12
InChIInChI=1S/C28H26N4/c1-19-27-23(13-15-29-19)21-9-3-5-11-25(21)31(27)17-7-8-18-32-26-12-6-4-10-22(26)24-14-16-30-20(2)28(24)32/h3-6,9-16H,7-8,17-18H2,1-2H3
InChIKeyIRHAYJBQZPPMFS-UHFFFAOYSA-N
XLogP6.79
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.54
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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3-Methyl-9h-pyrido[3,4-b]indole
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Frequently Asked Questions

What is the IUPAC name of 1-methyl-9-[4-(1-methylpyrido[3,4-b]indol-9-yl)butyl]pyrido[3,4-b]indole?
The IUPAC name of 1-methyl-9-[4-(1-methylpyrido[3,4-b]indol-9-yl)butyl]pyrido[3,4-b]indole (CID 71539280) is 1-methyl-9-[4-(1-methylpyrido[3,4-b]indol-9-yl)butyl]pyrido[3,4-b]indole.
What is the SMILES notation for 1-methyl-9-[4-(1-methylpyrido[3,4-b]indol-9-yl)butyl]pyrido[3,4-b]indole?
The canonical SMILES for 1-methyl-9-[4-(1-methylpyrido[3,4-b]indol-9-yl)butyl]pyrido[3,4-b]indole is Cc1nccc2c3ccccc3n(CCCCn3c4ccccc4c4ccnc(C)c43)c12.
What is the InChIKey of 1-methyl-9-[4-(1-methylpyrido[3,4-b]indol-9-yl)butyl]pyrido[3,4-b]indole?
The InChIKey is IRHAYJBQZPPMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4/c1-19-27-23(13-15-29-19)21-9-3-5-11-25(21)31(27)17-7-8-18-32-26-12-6-4-10-22(26)24-14-16-30-20(2)28(24)32/h3-6,9-16H,7-8,17-18H2,1-2H3.
What are the key properties of 1-methyl-9-[4-(1-methylpyrido[3,4-b]indol-9-yl)butyl]pyrido[3,4-b]indole?
1-methyl-9-[4-(1-methylpyrido[3,4-b]indol-9-yl)butyl]pyrido[3,4-b]indole has a molecular weight of 418.54 g/mol, XLogP of 6.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-9-[4-(1-methylpyrido[3,4-b]indol-9-yl)butyl]pyrido[3,4-b]indole is sourced from PubChem (CID 71539280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).