2-benzyl-8-(3-methylphenyl)-5-octyl-3,4-dihydro-1H-pyrido[4,3-b]indole

C33H40N2 — CID 118283203

IUPAC2-benzyl-8-(3-methylphenyl)-5-octyl-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCCCCCCCCn1c2c(c3cc(-c4cccc(C)c4)ccc31)CN(Cc1ccccc1)CC2
InChIInChI=1S/C33H40N2/c1-3-4-5-6-7-11-20-35-32-18-17-29(28-16-12-13-26(2)22-28)23-30(32)31-25-34(21-19-33(31)35)24-27-14-9-8-10-15-27/h8-10,12-18,22-23H,3-7,11,19-21,24-25H2,1-2H3
InChIKeyAUYJQNMLBUAITF-UHFFFAOYSA-N
MW464.70 g/mol
LogP8.54
Rot. Bonds10

About 2-benzyl-8-(3-methylphenyl)-5-octyl-3,4-dihydro-1H-pyrido[4,3-b]indole

2-benzyl-8-(3-methylphenyl)-5-octyl-3,4-dihydro-1H-pyrido[4,3-b]indole (PubChem CID 118283203) has the molecular formula C33H40N2 and a molecular weight of 464.70 g/mol. Its IUPAC name is 2-benzyl-8-(3-methylphenyl)-5-octyl-3,4-dihydro-1H-pyrido[4,3-b]indole.

Molecular Properties

Compound Name2-benzyl-8-(3-methylphenyl)-5-octyl-3,4-dihydro-1H-pyrido[4,3-b]indole
PubChem CID118283203
Molecular FormulaC33H40N2
Molecular Weight464.70 g/mol
Exact Mass464.32
IUPAC Name2-benzyl-8-(3-methylphenyl)-5-octyl-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCCCCCCCCn1c2c(c3cc(-c4cccc(C)c4)ccc31)CN(Cc1ccccc1)CC2
InChIInChI=1S/C33H40N2/c1-3-4-5-6-7-11-20-35-32-18-17-29(28-16-12-13-26(2)22-28)23-30(32)31-25-34(21-19-33(31)35)24-27-14-9-8-10-15-27/h8-10,12-18,22-23H,3-7,11,19-21,24-25H2,1-2H3
InChIKeyAUYJQNMLBUAITF-UHFFFAOYSA-N
XLogP8.54
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.70
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-8-(3-methylphenyl)-5-octyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
The IUPAC name of 2-benzyl-8-(3-methylphenyl)-5-octyl-3,4-dihydro-1H-pyrido[4,3-b]indole (CID 118283203) is 2-benzyl-8-(3-methylphenyl)-5-octyl-3,4-dihydro-1H-pyrido[4,3-b]indole.
What is the SMILES notation for 2-benzyl-8-(3-methylphenyl)-5-octyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
The canonical SMILES for 2-benzyl-8-(3-methylphenyl)-5-octyl-3,4-dihydro-1H-pyrido[4,3-b]indole is CCCCCCCCn1c2c(c3cc(-c4cccc(C)c4)ccc31)CN(Cc1ccccc1)CC2.
What is the InChIKey of 2-benzyl-8-(3-methylphenyl)-5-octyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
The InChIKey is AUYJQNMLBUAITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N2/c1-3-4-5-6-7-11-20-35-32-18-17-29(28-16-12-13-26(2)22-28)23-30(32)31-25-34(21-19-33(31)35)24-27-14-9-8-10-15-27/h8-10,12-18,22-23H,3-7,11,19-21,24-25H2,1-2H3.
What are the key properties of 2-benzyl-8-(3-methylphenyl)-5-octyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
2-benzyl-8-(3-methylphenyl)-5-octyl-3,4-dihydro-1H-pyrido[4,3-b]indole has a molecular weight of 464.70 g/mol, XLogP of 8.54, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-8-(3-methylphenyl)-5-octyl-3,4-dihydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 118283203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).