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

C39H46N4O2 — CID 118881949

IUPACethyl 9-[1-(3-ethyl-1-methylpyrido[3,4-b]indol-9-yl)decyl]-1-methylpyrido[3,4-b]indole-3-carboxylate
SMILESCCCCCCCCCC(n1c2ccccc2c2cc(CC)nc(C)c21)n1c2ccccc2c2cc(C(=O)OCC)nc(C)c21
InChIInChI=1S/C39H46N4O2/c1-6-9-10-11-12-13-14-23-36(42-34-21-17-15-19-29(34)31-24-28(7-2)40-26(4)37(31)42)43-35-22-18-16-20-30(35)32-25-33(39(44)45-8-3)41-27(5)38(32)43/h15-22,24-25,36H,6-14,23H2,1-5H3
InChIKeyRJXGWXZIKPQZPN-UHFFFAOYSA-N
MW602.82 g/mol
LogP10.24
Rot. Bonds13

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

ethyl 9-[1-(3-ethyl-1-methylpyrido[3,4-b]indol-9-yl)decyl]-1-methylpyrido[3,4-b]indole-3-carboxylate (PubChem CID 118881949) has the molecular formula C39H46N4O2 and a molecular weight of 602.82 g/mol. Its IUPAC name is ethyl 9-[1-(3-ethyl-1-methylpyrido[3,4-b]indol-9-yl)decyl]-1-methylpyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 9-[1-(3-ethyl-1-methylpyrido[3,4-b]indol-9-yl)decyl]-1-methylpyrido[3,4-b]indole-3-carboxylate
PubChem CID118881949
Molecular FormulaC39H46N4O2
Molecular Weight602.82 g/mol
Exact Mass602.36
IUPAC Nameethyl 9-[1-(3-ethyl-1-methylpyrido[3,4-b]indol-9-yl)decyl]-1-methylpyrido[3,4-b]indole-3-carboxylate
SMILESCCCCCCCCCC(n1c2ccccc2c2cc(CC)nc(C)c21)n1c2ccccc2c2cc(C(=O)OCC)nc(C)c21
InChIInChI=1S/C39H46N4O2/c1-6-9-10-11-12-13-14-23-36(42-34-21-17-15-19-29(34)31-24-28(7-2)40-26(4)37(31)42)43-35-22-18-16-20-30(35)32-25-33(39(44)45-8-3)41-27(5)38(32)43/h15-22,24-25,36H,6-14,23H2,1-5H3
InChIKeyRJXGWXZIKPQZPN-UHFFFAOYSA-N
XLogP10.24
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.82
LogP ≤ 510.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[1-(3-ethyl-1-methylpyrido[3,4-b]indol-9-yl)decyl]-1-methylpyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of ethyl 9-[1-(3-ethyl-1-methylpyrido[3,4-b]indol-9-yl)decyl]-1-methylpyrido[3,4-b]indole-3-carboxylate (CID 118881949) is ethyl 9-[1-(3-ethyl-1-methylpyrido[3,4-b]indol-9-yl)decyl]-1-methylpyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for ethyl 9-[1-(3-ethyl-1-methylpyrido[3,4-b]indol-9-yl)decyl]-1-methylpyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for ethyl 9-[1-(3-ethyl-1-methylpyrido[3,4-b]indol-9-yl)decyl]-1-methylpyrido[3,4-b]indole-3-carboxylate is CCCCCCCCCC(n1c2ccccc2c2cc(CC)nc(C)c21)n1c2ccccc2c2cc(C(=O)OCC)nc(C)c21.
What is the InChIKey of ethyl 9-[1-(3-ethyl-1-methylpyrido[3,4-b]indol-9-yl)decyl]-1-methylpyrido[3,4-b]indole-3-carboxylate?
The InChIKey is RJXGWXZIKPQZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46N4O2/c1-6-9-10-11-12-13-14-23-36(42-34-21-17-15-19-29(34)31-24-28(7-2)40-26(4)37(31)42)43-35-22-18-16-20-30(35)32-25-33(39(44)45-8-3)41-27(5)38(32)43/h15-22,24-25,36H,6-14,23H2,1-5H3.
What are the key properties of ethyl 9-[1-(3-ethyl-1-methylpyrido[3,4-b]indol-9-yl)decyl]-1-methylpyrido[3,4-b]indole-3-carboxylate?
ethyl 9-[1-(3-ethyl-1-methylpyrido[3,4-b]indol-9-yl)decyl]-1-methylpyrido[3,4-b]indole-3-carboxylate has a molecular weight of 602.82 g/mol, XLogP of 10.24, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-[1-(3-ethyl-1-methylpyrido[3,4-b]indol-9-yl)decyl]-1-methylpyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 118881949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).