ethyl 5-[(2-chlorophenyl)methoxy]-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate

C22H19ClN2O3 — CID 54295583

IUPACethyl 5-[(2-chlorophenyl)methoxy]-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(=O)c1ncc2[nH]c3cccc(OCc4ccccc4Cl)c3c2c1C
InChIInChI=1S/C22H19ClN2O3/c1-3-27-22(26)21-13(2)19-17(11-24-21)25-16-9-6-10-18(20(16)19)28-12-14-7-4-5-8-15(14)23/h4-11,25H,3,12H2,1-2H3
InChIKeySAOIZGSYMZKZJN-UHFFFAOYSA-N
MW394.86 g/mol
LogP5.43
Rot. Bonds5

About ethyl 5-[(2-chlorophenyl)methoxy]-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate

ethyl 5-[(2-chlorophenyl)methoxy]-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 54295583) has the molecular formula C22H19ClN2O3 and a molecular weight of 394.86 g/mol. Its IUPAC name is ethyl 5-[(2-chlorophenyl)methoxy]-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2-chlorophenyl)methoxy]-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID54295583
Molecular FormulaC22H19ClN2O3
Molecular Weight394.86 g/mol
Exact Mass394.11
IUPAC Nameethyl 5-[(2-chlorophenyl)methoxy]-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(=O)c1ncc2[nH]c3cccc(OCc4ccccc4Cl)c3c2c1C
InChIInChI=1S/C22H19ClN2O3/c1-3-27-22(26)21-13(2)19-17(11-24-21)25-16-9-6-10-18(20(16)19)28-12-14-7-4-5-8-15(14)23/h4-11,25H,3,12H2,1-2H3
InChIKeySAOIZGSYMZKZJN-UHFFFAOYSA-N
XLogP5.43
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.86
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 5-[(2-chlorophenyl)methoxy]-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 5-[(4-fluorophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 13392780
ethyl 5-cyclobutyloxy-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 14456193
ethyl 4-(methoxymethyl)-5-[[3-(trifluoromethyl)phenyl]methoxy]-9H-pyrido[3,4-b]indole-3-carboxylate
CID 13392789
ethyl 5-(cyclohexylmethoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 14456197
ethyl 6-hydroxy-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate
CID 13134017
ethyl 5-(5-ethoxycarbonylfuran-2-yl)oxy-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 54333998
5-[(2-chlorophenyl)methyl]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid
CID 22417706
ethyl 5-[3-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]-2H-triazole-4-carboxylate
CID 169400372
ethyl 5-[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2H-triazole-4-carboxylate
CID 169401123
propan-2-yl 5-[(2-chlorophenyl)methyl]-4-[ethoxy(methoxy)methyl]-9H-pyrido[3,4-b]indole-3-carboxylate
CID 22417724
ethyl 6-methoxy-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate
CID 13133996
[5-(ethoxymethyl)-4-methyl-9H-pyrido[3,4-b]indol-3-yl] ethyl carbonate
CID 67938071

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2-chlorophenyl)methoxy]-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of ethyl 5-[(2-chlorophenyl)methoxy]-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate (CID 54295583) is ethyl 5-[(2-chlorophenyl)methoxy]-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(2-chlorophenyl)methoxy]-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for ethyl 5-[(2-chlorophenyl)methoxy]-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate is CCOC(=O)c1ncc2[nH]c3cccc(OCc4ccccc4Cl)c3c2c1C.
What is the InChIKey of ethyl 5-[(2-chlorophenyl)methoxy]-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is SAOIZGSYMZKZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O3/c1-3-27-22(26)21-13(2)19-17(11-24-21)25-16-9-6-10-18(20(16)19)28-12-14-7-4-5-8-15(14)23/h4-11,25H,3,12H2,1-2H3.
What are the key properties of ethyl 5-[(2-chlorophenyl)methoxy]-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate?
ethyl 5-[(2-chlorophenyl)methoxy]-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 394.86 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2-chlorophenyl)methoxy]-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 54295583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).