ethyl 5-cyclobutyloxy-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate

C20H22N2O4 — CID 14456193

IUPACethyl 5-cyclobutyloxy-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(=O)c1ncc2[nH]c3cccc(OC4CCC4)c3c2c1COC
InChIInChI=1S/C20H22N2O4/c1-3-25-20(23)19-13(11-24-2)17-15(10-21-19)22-14-8-5-9-16(18(14)17)26-12-6-4-7-12/h5,8-10,12,22H,3-4,6-7,11H2,1-2H3
InChIKeyNUFDOLZUJOANPY-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.97
Rot. Bonds6

About ethyl 5-cyclobutyloxy-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate

ethyl 5-cyclobutyloxy-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 14456193) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is ethyl 5-cyclobutyloxy-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyclobutyloxy-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID14456193
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Nameethyl 5-cyclobutyloxy-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(=O)c1ncc2[nH]c3cccc(OC4CCC4)c3c2c1COC
InChIInChI=1S/C20H22N2O4/c1-3-25-20(23)19-13(11-24-2)17-15(10-21-19)22-14-8-5-9-16(18(14)17)26-12-6-4-7-12/h5,8-10,12,22H,3-4,6-7,11H2,1-2H3
InChIKeyNUFDOLZUJOANPY-UHFFFAOYSA-N
XLogP3.97
TPSA73.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyclobutyloxy-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of ethyl 5-cyclobutyloxy-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate (CID 14456193) is ethyl 5-cyclobutyloxy-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for ethyl 5-cyclobutyloxy-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for ethyl 5-cyclobutyloxy-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate is CCOC(=O)c1ncc2[nH]c3cccc(OC4CCC4)c3c2c1COC.
What is the InChIKey of ethyl 5-cyclobutyloxy-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is NUFDOLZUJOANPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-3-25-20(23)19-13(11-24-2)17-15(10-21-19)22-14-8-5-9-16(18(14)17)26-12-6-4-7-12/h5,8-10,12,22H,3-4,6-7,11H2,1-2H3.
What are the key properties of ethyl 5-cyclobutyloxy-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate?
ethyl 5-cyclobutyloxy-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 354.41 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyclobutyloxy-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 14456193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).