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

C49H52N6O2 — CID 118881968

IUPACethyl 9-[1-(3-ethyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)dodecyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate
SMILESCCCCCCCCCCCC(n1c2ccccc2c2cc(CC)nc(-c3cccnc3)c21)n1c2ccccc2c2cc(C(=O)OCC)nc(-c3cccnc3)c21
InChIInChI=1S/C49H52N6O2/c1-4-7-8-9-10-11-12-13-14-27-44(54-42-25-17-15-23-37(42)39-30-36(5-2)52-45(47(39)54)34-21-19-28-50-32-34)55-43-26-18-16-24-38(43)40-31-41(49(56)57-6-3)53-46(48(40)55)35-22-20-29-51-33-35/h15-26,28-33,44H,4-14,27H2,1-3H3
InChIKeyMODXXELONSGNSG-UHFFFAOYSA-N
MW756.99 g/mol
LogP12.52
Rot. Bonds17

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

ethyl 9-[1-(3-ethyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)dodecyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate (PubChem CID 118881968) has the molecular formula C49H52N6O2 and a molecular weight of 756.99 g/mol. Its IUPAC name is ethyl 9-[1-(3-ethyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)dodecyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 9-[1-(3-ethyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)dodecyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate
PubChem CID118881968
Molecular FormulaC49H52N6O2
Molecular Weight756.99 g/mol
Exact Mass756.42
IUPAC Nameethyl 9-[1-(3-ethyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)dodecyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate
SMILESCCCCCCCCCCCC(n1c2ccccc2c2cc(CC)nc(-c3cccnc3)c21)n1c2ccccc2c2cc(C(=O)OCC)nc(-c3cccnc3)c21
InChIInChI=1S/C49H52N6O2/c1-4-7-8-9-10-11-12-13-14-27-44(54-42-25-17-15-23-37(42)39-30-36(5-2)52-45(47(39)54)34-21-19-28-50-32-34)55-43-26-18-16-24-38(43)40-31-41(49(56)57-6-3)53-46(48(40)55)35-22-20-29-51-33-35/h15-26,28-33,44H,4-14,27H2,1-3H3
InChIKeyMODXXELONSGNSG-UHFFFAOYSA-N
XLogP12.52
TPSA87.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.99
LogP ≤ 512.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 9-[1-(3-ethyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)dodecyl]-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-[1-(3-ethyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)dodecyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of ethyl 9-[1-(3-ethyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)dodecyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate (CID 118881968) is ethyl 9-[1-(3-ethyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)dodecyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for ethyl 9-[1-(3-ethyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)dodecyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for ethyl 9-[1-(3-ethyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)dodecyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate is CCCCCCCCCCCC(n1c2ccccc2c2cc(CC)nc(-c3cccnc3)c21)n1c2ccccc2c2cc(C(=O)OCC)nc(-c3cccnc3)c21.
What is the InChIKey of ethyl 9-[1-(3-ethyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)dodecyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate?
The InChIKey is MODXXELONSGNSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H52N6O2/c1-4-7-8-9-10-11-12-13-14-27-44(54-42-25-17-15-23-37(42)39-30-36(5-2)52-45(47(39)54)34-21-19-28-50-32-34)55-43-26-18-16-24-38(43)40-31-41(49(56)57-6-3)53-46(48(40)55)35-22-20-29-51-33-35/h15-26,28-33,44H,4-14,27H2,1-3H3.
What are the key properties of ethyl 9-[1-(3-ethyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)dodecyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate?
ethyl 9-[1-(3-ethyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)dodecyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate has a molecular weight of 756.99 g/mol, XLogP of 12.52, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-[1-(3-ethyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)dodecyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 118881968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).