ethyl 1-(3,4-dimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate

C22H20N2O4 — CID 50923214

IUPACethyl 1-(3,4-dimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccc(OC)c(OC)c2)n1
InChIInChI=1S/C22H20N2O4/c1-4-28-22(25)17-12-15-14-7-5-6-8-16(14)23-21(15)20(24-17)13-9-10-18(26-2)19(11-13)27-3/h5-12,23H,4H2,1-3H3
InChIKeyLJWHZAFQPZGANL-UHFFFAOYSA-N
MW376.41 g/mol
LogP4.58
Rot. Bonds5

About ethyl 1-(3,4-dimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate

ethyl 1-(3,4-dimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 50923214) has the molecular formula C22H20N2O4 and a molecular weight of 376.41 g/mol. Its IUPAC name is ethyl 1-(3,4-dimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3,4-dimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID50923214
Molecular FormulaC22H20N2O4
Molecular Weight376.41 g/mol
Exact Mass376.14
IUPAC Nameethyl 1-(3,4-dimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccc(OC)c(OC)c2)n1
InChIInChI=1S/C22H20N2O4/c1-4-28-22(25)17-12-15-14-7-5-6-8-16(14)23-21(15)20(24-17)13-9-10-18(26-2)19(11-13)27-3/h5-12,23H,4H2,1-3H3
InChIKeyLJWHZAFQPZGANL-UHFFFAOYSA-N
XLogP4.58
TPSA73.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[1-(3,4-dimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]-2-methyl-4-oxobutanoic acid
CID 159018259
[1-(3,4-dimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl] carbamate
CID 175035016
1-(4-hydroxy-3-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid
CID 141298361
1-O-ethyl 3-O-methyl 9H-pyrido[3,4-b]indole-1,3-dicarboxylate
CID 102040877
1-(3-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide
CID 71528865
methyl 1-(4-formylphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 141454158
methyl 1-(2,2-dimethyl-1,3-benzodioxol-5-yl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 133064076
butyl 1-(3,4-dimethoxyphenyl)-9-methylpyrido[3,4-b]indole-3-carboxylate
CID 141484492
methyl 1-[4-[(4-fluorophenyl)methylamino]phenyl]-9H-pyrido[3,4-b]indole-3-carboxylate
CID 169185947
1-(4-fluorophenyl)-9H-pyrido[3,4-b]indole-3-carbohydrazide
CID 141453848
ethyl 9-methyl-1-(3,4,5-trimethoxyphenyl)pyrido[3,4-b]indole-3-carboxylate
CID 25266085
ethyl 2-amino-5-(3,4-dimethoxyphenyl)-4-oxo-3H-pyrido[2,3-d]pyrimidine-7-carboxylate
CID 137290037

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3,4-dimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of ethyl 1-(3,4-dimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate (CID 50923214) is ethyl 1-(3,4-dimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for ethyl 1-(3,4-dimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for ethyl 1-(3,4-dimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate is CCOC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccc(OC)c(OC)c2)n1.
What is the InChIKey of ethyl 1-(3,4-dimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is LJWHZAFQPZGANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4/c1-4-28-22(25)17-12-15-14-7-5-6-8-16(14)23-21(15)20(24-17)13-9-10-18(26-2)19(11-13)27-3/h5-12,23H,4H2,1-3H3.
What are the key properties of ethyl 1-(3,4-dimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate?
ethyl 1-(3,4-dimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 376.41 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3,4-dimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 50923214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).