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

C30H30N4 — CID 71539282

IUPAC1-methyl-9-[6-(1-methylpyrido[3,4-b]indol-9-yl)hexyl]pyrido[3,4-b]indole
SMILESCc1nccc2c3ccccc3n(CCCCCCn3c4ccccc4c4ccnc(C)c43)c12
InChIInChI=1S/C30H30N4/c1-21-29-25(15-17-31-21)23-11-5-7-13-27(23)33(29)19-9-3-4-10-20-34-28-14-8-6-12-24(28)26-16-18-32-22(2)30(26)34/h5-8,11-18H,3-4,9-10,19-20H2,1-2H3
InChIKeyAJWHXRHDYLLDBG-UHFFFAOYSA-N
MW446.60 g/mol
LogP7.57
Rot. Bonds7

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

1-methyl-9-[6-(1-methylpyrido[3,4-b]indol-9-yl)hexyl]pyrido[3,4-b]indole (PubChem CID 71539282) has the molecular formula C30H30N4 and a molecular weight of 446.60 g/mol. Its IUPAC name is 1-methyl-9-[6-(1-methylpyrido[3,4-b]indol-9-yl)hexyl]pyrido[3,4-b]indole.

Molecular Properties

Compound Name1-methyl-9-[6-(1-methylpyrido[3,4-b]indol-9-yl)hexyl]pyrido[3,4-b]indole
PubChem CID71539282
Molecular FormulaC30H30N4
Molecular Weight446.60 g/mol
Exact Mass446.25
IUPAC Name1-methyl-9-[6-(1-methylpyrido[3,4-b]indol-9-yl)hexyl]pyrido[3,4-b]indole
SMILESCc1nccc2c3ccccc3n(CCCCCCn3c4ccccc4c4ccnc(C)c43)c12
InChIInChI=1S/C30H30N4/c1-21-29-25(15-17-31-21)23-11-5-7-13-27(23)33(29)19-9-3-4-10-20-34-28-14-8-6-12-24(28)26-16-18-32-22(2)30(26)34/h5-8,11-18H,3-4,9-10,19-20H2,1-2H3
InChIKeyAJWHXRHDYLLDBG-UHFFFAOYSA-N
XLogP7.57
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.60
LogP ≤ 57.57
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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Frequently Asked Questions

What is the IUPAC name of 1-methyl-9-[6-(1-methylpyrido[3,4-b]indol-9-yl)hexyl]pyrido[3,4-b]indole?
The IUPAC name of 1-methyl-9-[6-(1-methylpyrido[3,4-b]indol-9-yl)hexyl]pyrido[3,4-b]indole (CID 71539282) is 1-methyl-9-[6-(1-methylpyrido[3,4-b]indol-9-yl)hexyl]pyrido[3,4-b]indole.
What is the SMILES notation for 1-methyl-9-[6-(1-methylpyrido[3,4-b]indol-9-yl)hexyl]pyrido[3,4-b]indole?
The canonical SMILES for 1-methyl-9-[6-(1-methylpyrido[3,4-b]indol-9-yl)hexyl]pyrido[3,4-b]indole is Cc1nccc2c3ccccc3n(CCCCCCn3c4ccccc4c4ccnc(C)c43)c12.
What is the InChIKey of 1-methyl-9-[6-(1-methylpyrido[3,4-b]indol-9-yl)hexyl]pyrido[3,4-b]indole?
The InChIKey is AJWHXRHDYLLDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4/c1-21-29-25(15-17-31-21)23-11-5-7-13-27(23)33(29)19-9-3-4-10-20-34-28-14-8-6-12-24(28)26-16-18-32-22(2)30(26)34/h5-8,11-18H,3-4,9-10,19-20H2,1-2H3.
What are the key properties of 1-methyl-9-[6-(1-methylpyrido[3,4-b]indol-9-yl)hexyl]pyrido[3,4-b]indole?
1-methyl-9-[6-(1-methylpyrido[3,4-b]indol-9-yl)hexyl]pyrido[3,4-b]indole has a molecular weight of 446.60 g/mol, XLogP of 7.57, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-9-[6-(1-methylpyrido[3,4-b]indol-9-yl)hexyl]pyrido[3,4-b]indole is sourced from PubChem (CID 71539282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).