2-methyl-5-[7-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)heptyl]-3,4-dihydro-1H-pyrido[4,3-b]indole

C31H40N4 — CID 122186440

IUPAC2-methyl-5-[7-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)heptyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCN1CCc2c(c3ccccc3n2CCCCCCCn2c3c(c4ccccc42)CN(C)CC3)C1
InChIInChI=1S/C31H40N4/c1-32-20-16-30-26(22-32)24-12-6-8-14-28(24)34(30)18-10-4-3-5-11-19-35-29-15-9-7-13-25(29)27-23-33(2)21-17-31(27)35/h6-9,12-15H,3-5,10-11,16-23H2,1-2H3
InChIKeyJYADYCRETGCYTE-UHFFFAOYSA-N
MW468.69 g/mol
LogP6.22
Rot. Bonds8

About 2-methyl-5-[7-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)heptyl]-3,4-dihydro-1H-pyrido[4,3-b]indole

2-methyl-5-[7-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)heptyl]-3,4-dihydro-1H-pyrido[4,3-b]indole (PubChem CID 122186440) has the molecular formula C31H40N4 and a molecular weight of 468.69 g/mol. Its IUPAC name is 2-methyl-5-[7-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)heptyl]-3,4-dihydro-1H-pyrido[4,3-b]indole.

Molecular Properties

Compound Name2-methyl-5-[7-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)heptyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
PubChem CID122186440
Molecular FormulaC31H40N4
Molecular Weight468.69 g/mol
Exact Mass468.33
IUPAC Name2-methyl-5-[7-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)heptyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCN1CCc2c(c3ccccc3n2CCCCCCCn2c3c(c4ccccc42)CN(C)CC3)C1
InChIInChI=1S/C31H40N4/c1-32-20-16-30-26(22-32)24-12-6-8-14-28(24)34(30)18-10-4-3-5-11-19-35-29-15-9-7-13-25(29)27-23-33(2)21-17-31(27)35/h6-9,12-15H,3-5,10-11,16-23H2,1-2H3
InChIKeyJYADYCRETGCYTE-UHFFFAOYSA-N
XLogP6.22
TPSA16.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.69
LogP ≤ 56.22
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-[7-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)heptyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?
The IUPAC name of 2-methyl-5-[7-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)heptyl]-3,4-dihydro-1H-pyrido[4,3-b]indole (CID 122186440) is 2-methyl-5-[7-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)heptyl]-3,4-dihydro-1H-pyrido[4,3-b]indole.
What is the SMILES notation for 2-methyl-5-[7-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)heptyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?
The canonical SMILES for 2-methyl-5-[7-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)heptyl]-3,4-dihydro-1H-pyrido[4,3-b]indole is CN1CCc2c(c3ccccc3n2CCCCCCCn2c3c(c4ccccc42)CN(C)CC3)C1.
What is the InChIKey of 2-methyl-5-[7-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)heptyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?
The InChIKey is JYADYCRETGCYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4/c1-32-20-16-30-26(22-32)24-12-6-8-14-28(24)34(30)18-10-4-3-5-11-19-35-29-15-9-7-13-25(29)27-23-33(2)21-17-31(27)35/h6-9,12-15H,3-5,10-11,16-23H2,1-2H3.
What are the key properties of 2-methyl-5-[7-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)heptyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?
2-methyl-5-[7-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)heptyl]-3,4-dihydro-1H-pyrido[4,3-b]indole has a molecular weight of 468.69 g/mol, XLogP of 6.22, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[7-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)heptyl]-3,4-dihydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 122186440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).