2-methyl-5-[8-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)octyl]-3,4-dihydro-1H-pyrido[4,3-b]indole

C32H42N4 — CID 122186441

IUPAC2-methyl-5-[8-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)octyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCN1CCc2c(c3ccccc3n2CCCCCCCCn2c3c(c4ccccc42)CN(C)CC3)C1
InChIInChI=1S/C32H42N4/c1-33-21-17-31-27(23-33)25-13-7-9-15-29(25)35(31)19-11-5-3-4-6-12-20-36-30-16-10-8-14-26(30)28-24-34(2)22-18-32(28)36/h7-10,13-16H,3-6,11-12,17-24H2,1-2H3
InChIKeyHCYMADVHXFCXLJ-UHFFFAOYSA-N
MW482.72 g/mol
LogP6.61
Rot. Bonds9

About 2-methyl-5-[8-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)octyl]-3,4-dihydro-1H-pyrido[4,3-b]indole

2-methyl-5-[8-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)octyl]-3,4-dihydro-1H-pyrido[4,3-b]indole (PubChem CID 122186441) has the molecular formula C32H42N4 and a molecular weight of 482.72 g/mol. Its IUPAC name is 2-methyl-5-[8-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)octyl]-3,4-dihydro-1H-pyrido[4,3-b]indole.

Molecular Properties

Compound Name2-methyl-5-[8-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)octyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
PubChem CID122186441
Molecular FormulaC32H42N4
Molecular Weight482.72 g/mol
Exact Mass482.34
IUPAC Name2-methyl-5-[8-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)octyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCN1CCc2c(c3ccccc3n2CCCCCCCCn2c3c(c4ccccc42)CN(C)CC3)C1
InChIInChI=1S/C32H42N4/c1-33-21-17-31-27(23-33)25-13-7-9-15-29(25)35(31)19-11-5-3-4-6-12-20-36-30-16-10-8-14-26(30)28-24-34(2)22-18-32(28)36/h7-10,13-16H,3-6,11-12,17-24H2,1-2H3
InChIKeyHCYMADVHXFCXLJ-UHFFFAOYSA-N
XLogP6.61
TPSA16.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.72
LogP ≤ 56.61
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[8-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)octyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?
The IUPAC name of 2-methyl-5-[8-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)octyl]-3,4-dihydro-1H-pyrido[4,3-b]indole (CID 122186441) is 2-methyl-5-[8-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)octyl]-3,4-dihydro-1H-pyrido[4,3-b]indole.
What is the SMILES notation for 2-methyl-5-[8-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)octyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?
The canonical SMILES for 2-methyl-5-[8-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)octyl]-3,4-dihydro-1H-pyrido[4,3-b]indole is CN1CCc2c(c3ccccc3n2CCCCCCCCn2c3c(c4ccccc42)CN(C)CC3)C1.
What is the InChIKey of 2-methyl-5-[8-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)octyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?
The InChIKey is HCYMADVHXFCXLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4/c1-33-21-17-31-27(23-33)25-13-7-9-15-29(25)35(31)19-11-5-3-4-6-12-20-36-30-16-10-8-14-26(30)28-24-34(2)22-18-32(28)36/h7-10,13-16H,3-6,11-12,17-24H2,1-2H3.
What are the key properties of 2-methyl-5-[8-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)octyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?
2-methyl-5-[8-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)octyl]-3,4-dihydro-1H-pyrido[4,3-b]indole has a molecular weight of 482.72 g/mol, XLogP of 6.61, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[8-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)octyl]-3,4-dihydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 122186441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).