ethyl 9-[6-(3-ethoxycarbonyl-1-methylpyrido[3,4-b]indol-9-yl)hexyl]-1-methylpyrido[3,4-b]indole-3-carboxylate

C36H38N4O4 — CID 71539631

IUPACethyl 9-[6-(3-ethoxycarbonyl-1-methylpyrido[3,4-b]indol-9-yl)hexyl]-1-methylpyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(=O)c1cc2c3ccccc3n(CCCCCCn3c4ccccc4c4cc(C(=O)OCC)nc(C)c43)c2c(C)n1
InChIInChI=1S/C36H38N4O4/c1-5-43-35(41)29-21-27-25-15-9-11-17-31(25)39(33(27)23(3)37-29)19-13-7-8-14-20-40-32-18-12-10-16-26(32)28-22-30(36(42)44-6-2)38-24(4)34(28)40/h9-12,15-18,21-22H,5-8,13-14,19-20H2,1-4H3
InChIKeyFANDYKZRDRZQFI-UHFFFAOYSA-N
MW590.72 g/mol
LogP7.92
Rot. Bonds11

About ethyl 9-[6-(3-ethoxycarbonyl-1-methylpyrido[3,4-b]indol-9-yl)hexyl]-1-methylpyrido[3,4-b]indole-3-carboxylate

ethyl 9-[6-(3-ethoxycarbonyl-1-methylpyrido[3,4-b]indol-9-yl)hexyl]-1-methylpyrido[3,4-b]indole-3-carboxylate (PubChem CID 71539631) has the molecular formula C36H38N4O4 and a molecular weight of 590.72 g/mol. Its IUPAC name is ethyl 9-[6-(3-ethoxycarbonyl-1-methylpyrido[3,4-b]indol-9-yl)hexyl]-1-methylpyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 9-[6-(3-ethoxycarbonyl-1-methylpyrido[3,4-b]indol-9-yl)hexyl]-1-methylpyrido[3,4-b]indole-3-carboxylate
PubChem CID71539631
Molecular FormulaC36H38N4O4
Molecular Weight590.72 g/mol
Exact Mass590.29
IUPAC Nameethyl 9-[6-(3-ethoxycarbonyl-1-methylpyrido[3,4-b]indol-9-yl)hexyl]-1-methylpyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(=O)c1cc2c3ccccc3n(CCCCCCn3c4ccccc4c4cc(C(=O)OCC)nc(C)c43)c2c(C)n1
InChIInChI=1S/C36H38N4O4/c1-5-43-35(41)29-21-27-25-15-9-11-17-31(25)39(33(27)23(3)37-29)19-13-7-8-14-20-40-32-18-12-10-16-26(32)28-22-30(36(42)44-6-2)38-24(4)34(28)40/h9-12,15-18,21-22H,5-8,13-14,19-20H2,1-4H3
InChIKeyFANDYKZRDRZQFI-UHFFFAOYSA-N
XLogP7.92
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.72
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 9-[6-(3-ethoxycarbonyl-1-methylpyrido[3,4-b]indol-9-yl)hexyl]-1-methylpyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of ethyl 9-[6-(3-ethoxycarbonyl-1-methylpyrido[3,4-b]indol-9-yl)hexyl]-1-methylpyrido[3,4-b]indole-3-carboxylate (CID 71539631) is ethyl 9-[6-(3-ethoxycarbonyl-1-methylpyrido[3,4-b]indol-9-yl)hexyl]-1-methylpyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for ethyl 9-[6-(3-ethoxycarbonyl-1-methylpyrido[3,4-b]indol-9-yl)hexyl]-1-methylpyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for ethyl 9-[6-(3-ethoxycarbonyl-1-methylpyrido[3,4-b]indol-9-yl)hexyl]-1-methylpyrido[3,4-b]indole-3-carboxylate is CCOC(=O)c1cc2c3ccccc3n(CCCCCCn3c4ccccc4c4cc(C(=O)OCC)nc(C)c43)c2c(C)n1.
What is the InChIKey of ethyl 9-[6-(3-ethoxycarbonyl-1-methylpyrido[3,4-b]indol-9-yl)hexyl]-1-methylpyrido[3,4-b]indole-3-carboxylate?
The InChIKey is FANDYKZRDRZQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N4O4/c1-5-43-35(41)29-21-27-25-15-9-11-17-31(25)39(33(27)23(3)37-29)19-13-7-8-14-20-40-32-18-12-10-16-26(32)28-22-30(36(42)44-6-2)38-24(4)34(28)40/h9-12,15-18,21-22H,5-8,13-14,19-20H2,1-4H3.
What are the key properties of ethyl 9-[6-(3-ethoxycarbonyl-1-methylpyrido[3,4-b]indol-9-yl)hexyl]-1-methylpyrido[3,4-b]indole-3-carboxylate?
ethyl 9-[6-(3-ethoxycarbonyl-1-methylpyrido[3,4-b]indol-9-yl)hexyl]-1-methylpyrido[3,4-b]indole-3-carboxylate has a molecular weight of 590.72 g/mol, XLogP of 7.92, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-[6-(3-ethoxycarbonyl-1-methylpyrido[3,4-b]indol-9-yl)hexyl]-1-methylpyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 71539631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).