ethyl 4-ethyl-9-methyl-6-octoxypyrido[3,4-b]indole-3-carboxylate

C25H34N2O3 — CID 10740326

IUPACethyl 4-ethyl-9-methyl-6-octoxypyrido[3,4-b]indole-3-carboxylate
SMILESCCCCCCCCOc1ccc2c(c1)c1c(CC)c(C(=O)OCC)ncc1n2C
InChIInChI=1S/C25H34N2O3/c1-5-8-9-10-11-12-15-30-18-13-14-21-20(16-18)23-19(6-2)24(25(28)29-7-3)26-17-22(23)27(21)4/h13-14,16-17H,5-12,15H2,1-4H3
InChIKeyOUMVVUWFGSSWSV-UHFFFAOYSA-N
MW410.56 g/mol
LogP6.20
Rot. Bonds11

About ethyl 4-ethyl-9-methyl-6-octoxypyrido[3,4-b]indole-3-carboxylate

ethyl 4-ethyl-9-methyl-6-octoxypyrido[3,4-b]indole-3-carboxylate (PubChem CID 10740326) has the molecular formula C25H34N2O3 and a molecular weight of 410.56 g/mol. Its IUPAC name is ethyl 4-ethyl-9-methyl-6-octoxypyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-ethyl-9-methyl-6-octoxypyrido[3,4-b]indole-3-carboxylate
PubChem CID10740326
Molecular FormulaC25H34N2O3
Molecular Weight410.56 g/mol
Exact Mass410.26
IUPAC Nameethyl 4-ethyl-9-methyl-6-octoxypyrido[3,4-b]indole-3-carboxylate
SMILESCCCCCCCCOc1ccc2c(c1)c1c(CC)c(C(=O)OCC)ncc1n2C
InChIInChI=1S/C25H34N2O3/c1-5-8-9-10-11-12-15-30-18-13-14-21-20(16-18)23-19(6-2)24(25(28)29-7-3)26-17-22(23)27(21)4/h13-14,16-17H,5-12,15H2,1-4H3
InChIKeyOUMVVUWFGSSWSV-UHFFFAOYSA-N
XLogP6.20
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.56
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-ethyl-9-methyl-6-octoxypyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of ethyl 4-ethyl-9-methyl-6-octoxypyrido[3,4-b]indole-3-carboxylate (CID 10740326) is ethyl 4-ethyl-9-methyl-6-octoxypyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for ethyl 4-ethyl-9-methyl-6-octoxypyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for ethyl 4-ethyl-9-methyl-6-octoxypyrido[3,4-b]indole-3-carboxylate is CCCCCCCCOc1ccc2c(c1)c1c(CC)c(C(=O)OCC)ncc1n2C.
What is the InChIKey of ethyl 4-ethyl-9-methyl-6-octoxypyrido[3,4-b]indole-3-carboxylate?
The InChIKey is OUMVVUWFGSSWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O3/c1-5-8-9-10-11-12-15-30-18-13-14-21-20(16-18)23-19(6-2)24(25(28)29-7-3)26-17-22(23)27(21)4/h13-14,16-17H,5-12,15H2,1-4H3.
What are the key properties of ethyl 4-ethyl-9-methyl-6-octoxypyrido[3,4-b]indole-3-carboxylate?
ethyl 4-ethyl-9-methyl-6-octoxypyrido[3,4-b]indole-3-carboxylate has a molecular weight of 410.56 g/mol, XLogP of 6.20, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-ethyl-9-methyl-6-octoxypyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 10740326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).