ethyl 9-[5-(3-ethyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)pentyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate

C42H38N6O2 — CID 118881967

IUPACethyl 9-[5-(3-ethyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)pentyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(=O)c1cc2c3ccccc3n(CCCCCn3c4ccccc4c4cc(CC)nc(-c5cccnc5)c43)c2c(-c2cccnc2)n1
InChIInChI=1S/C42H38N6O2/c1-3-30-24-33-31-16-6-8-18-36(31)47(40(33)38(45-30)28-14-12-20-43-26-28)22-10-5-11-23-48-37-19-9-7-17-32(37)34-25-35(42(49)50-4-2)46-39(41(34)48)29-15-13-21-44-27-29/h6-9,12-21,24-27H,3-5,10-11,22-23H2,1-2H3
InChIKeyQJOGIXIMIXEMTJ-UHFFFAOYSA-N
MW658.81 g/mol
LogP9.43
Rot. Bonds11

About ethyl 9-[5-(3-ethyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)pentyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate

ethyl 9-[5-(3-ethyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)pentyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate (PubChem CID 118881967) has the molecular formula C42H38N6O2 and a molecular weight of 658.81 g/mol. Its IUPAC name is ethyl 9-[5-(3-ethyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)pentyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 9-[5-(3-ethyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)pentyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate
PubChem CID118881967
Molecular FormulaC42H38N6O2
Molecular Weight658.81 g/mol
Exact Mass658.31
IUPAC Nameethyl 9-[5-(3-ethyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)pentyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(=O)c1cc2c3ccccc3n(CCCCCn3c4ccccc4c4cc(CC)nc(-c5cccnc5)c43)c2c(-c2cccnc2)n1
InChIInChI=1S/C42H38N6O2/c1-3-30-24-33-31-16-6-8-18-36(31)47(40(33)38(45-30)28-14-12-20-43-26-28)22-10-5-11-23-48-37-19-9-7-17-32(37)34-25-35(42(49)50-4-2)46-39(41(34)48)29-15-13-21-44-27-29/h6-9,12-21,24-27H,3-5,10-11,22-23H2,1-2H3
InChIKeyQJOGIXIMIXEMTJ-UHFFFAOYSA-N
XLogP9.43
TPSA87.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.81
LogP ≤ 59.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 9-[5-(3-ethyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)pentyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 9-[5-(3-ethyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)pentyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of ethyl 9-[5-(3-ethyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)pentyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate (CID 118881967) is ethyl 9-[5-(3-ethyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)pentyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for ethyl 9-[5-(3-ethyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)pentyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for ethyl 9-[5-(3-ethyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)pentyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate is CCOC(=O)c1cc2c3ccccc3n(CCCCCn3c4ccccc4c4cc(CC)nc(-c5cccnc5)c43)c2c(-c2cccnc2)n1.
What is the InChIKey of ethyl 9-[5-(3-ethyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)pentyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate?
The InChIKey is QJOGIXIMIXEMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38N6O2/c1-3-30-24-33-31-16-6-8-18-36(31)47(40(33)38(45-30)28-14-12-20-43-26-28)22-10-5-11-23-48-37-19-9-7-17-32(37)34-25-35(42(49)50-4-2)46-39(41(34)48)29-15-13-21-44-27-29/h6-9,12-21,24-27H,3-5,10-11,22-23H2,1-2H3.
What are the key properties of ethyl 9-[5-(3-ethyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)pentyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate?
ethyl 9-[5-(3-ethyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)pentyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate has a molecular weight of 658.81 g/mol, XLogP of 9.43, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-[5-(3-ethyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)pentyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 118881967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).