2-methyl-5-[6-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)hexyl]-3,4-dihydro-1H-pyrido[4,3-b]indole

C30H38N4 — CID 122186439

IUPAC2-methyl-5-[6-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)hexyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCN1CCc2c(c3ccccc3n2CCCCCCn2c3c(c4ccccc42)CN(C)CC3)C1
InChIInChI=1S/C30H38N4/c1-31-19-15-29-25(21-31)23-11-5-7-13-27(23)33(29)17-9-3-4-10-18-34-28-14-8-6-12-24(28)26-22-32(2)20-16-30(26)34/h5-8,11-14H,3-4,9-10,15-22H2,1-2H3
InChIKeyBJBIAMDOQDJAHF-UHFFFAOYSA-N
MW454.66 g/mol
LogP5.83
Rot. Bonds7

About 2-methyl-5-[6-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)hexyl]-3,4-dihydro-1H-pyrido[4,3-b]indole

2-methyl-5-[6-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)hexyl]-3,4-dihydro-1H-pyrido[4,3-b]indole (PubChem CID 122186439) has the molecular formula C30H38N4 and a molecular weight of 454.66 g/mol. Its IUPAC name is 2-methyl-5-[6-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)hexyl]-3,4-dihydro-1H-pyrido[4,3-b]indole.

Molecular Properties

Compound Name2-methyl-5-[6-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)hexyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
PubChem CID122186439
Molecular FormulaC30H38N4
Molecular Weight454.66 g/mol
Exact Mass454.31
IUPAC Name2-methyl-5-[6-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)hexyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCN1CCc2c(c3ccccc3n2CCCCCCn2c3c(c4ccccc42)CN(C)CC3)C1
InChIInChI=1S/C30H38N4/c1-31-19-15-29-25(21-31)23-11-5-7-13-27(23)33(29)17-9-3-4-10-18-34-28-14-8-6-12-24(28)26-22-32(2)20-16-30(26)34/h5-8,11-14H,3-4,9-10,15-22H2,1-2H3
InChIKeyBJBIAMDOQDJAHF-UHFFFAOYSA-N
XLogP5.83
TPSA16.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.66
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-methyl-5-[6-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)hexyl]-3,4-dihydro-1H-pyrido[4,3-b]indole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[6-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)hexyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?
The IUPAC name of 2-methyl-5-[6-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)hexyl]-3,4-dihydro-1H-pyrido[4,3-b]indole (CID 122186439) is 2-methyl-5-[6-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)hexyl]-3,4-dihydro-1H-pyrido[4,3-b]indole.
What is the SMILES notation for 2-methyl-5-[6-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)hexyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?
The canonical SMILES for 2-methyl-5-[6-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)hexyl]-3,4-dihydro-1H-pyrido[4,3-b]indole is CN1CCc2c(c3ccccc3n2CCCCCCn2c3c(c4ccccc42)CN(C)CC3)C1.
What is the InChIKey of 2-methyl-5-[6-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)hexyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?
The InChIKey is BJBIAMDOQDJAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4/c1-31-19-15-29-25(21-31)23-11-5-7-13-27(23)33(29)17-9-3-4-10-18-34-28-14-8-6-12-24(28)26-22-32(2)20-16-30(26)34/h5-8,11-14H,3-4,9-10,15-22H2,1-2H3.
What are the key properties of 2-methyl-5-[6-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)hexyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?
2-methyl-5-[6-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)hexyl]-3,4-dihydro-1H-pyrido[4,3-b]indole has a molecular weight of 454.66 g/mol, XLogP of 5.83, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[6-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)hexyl]-3,4-dihydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 122186439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).