ethyl 6-(4-fluorophenyl)-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate

C22H19FN2O3 — CID 177138867

IUPACethyl 6-(4-fluorophenyl)-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(=O)c1ncc2[nH]c3ccc(-c4ccc(F)cc4)cc3c2c1COC
InChIInChI=1S/C22H19FN2O3/c1-3-28-22(26)21-17(12-27-2)20-16-10-14(13-4-7-15(23)8-5-13)6-9-18(16)25-19(20)11-24-21/h4-11,25H,3,12H2,1-2H3
InChIKeyXPRGEFNKIZQPOE-UHFFFAOYSA-N
MW378.40 g/mol
LogP4.85
Rot. Bonds5

About ethyl 6-(4-fluorophenyl)-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate

ethyl 6-(4-fluorophenyl)-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 177138867) has the molecular formula C22H19FN2O3 and a molecular weight of 378.40 g/mol. Its IUPAC name is ethyl 6-(4-fluorophenyl)-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-(4-fluorophenyl)-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID177138867
Molecular FormulaC22H19FN2O3
Molecular Weight378.40 g/mol
Exact Mass378.14
IUPAC Nameethyl 6-(4-fluorophenyl)-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(=O)c1ncc2[nH]c3ccc(-c4ccc(F)cc4)cc3c2c1COC
InChIInChI=1S/C22H19FN2O3/c1-3-28-22(26)21-17(12-27-2)20-16-10-14(13-4-7-15(23)8-5-13)6-9-18(16)25-19(20)11-24-21/h4-11,25H,3,12H2,1-2H3
InChIKeyXPRGEFNKIZQPOE-UHFFFAOYSA-N
XLogP4.85
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 6-(4-fluorophenyl)-4-(methoxymethyl)-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 4-(methoxymethyl)-6-(3-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 177138870
ethyl 6-[bis(prop-2-enyl)carbamoyl]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 54510265
ethyl 6-[2-(dimethylamino)ethoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate;molecular hydrogen
CID 177138880
ethyl 4-(methoxymethyl)-6-[(4-nitrophenyl)methoxy]-9H-pyrido[3,4-b]indole-3-carboxylate
CID 13392802
ethyl 5-[(4-fluorophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 13392780
4-(methoxymethyl)-6-methyl-9H-pyrido[3,4-b]indole-3-carboxamide
CID 177138853
ethyl 4-ethyl-6-iodo-9H-pyrido[3,4-b]indole-3-carboxylate
CID 54406749
ethyl 6-hydroxy-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate
CID 13134017
ethyl 5-cyclobutyloxy-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 14456193
ethyl 6-methoxy-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate
CID 13133996
ethyl 4-(methoxymethyl)-5-[[3-(trifluoromethyl)phenyl]methoxy]-9H-pyrido[3,4-b]indole-3-carboxylate
CID 13392789
ethyl 6,7-dimethoxy-4-(2-methoxyethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 54083222

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(4-fluorophenyl)-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of ethyl 6-(4-fluorophenyl)-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate (CID 177138867) is ethyl 6-(4-fluorophenyl)-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for ethyl 6-(4-fluorophenyl)-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for ethyl 6-(4-fluorophenyl)-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate is CCOC(=O)c1ncc2[nH]c3ccc(-c4ccc(F)cc4)cc3c2c1COC.
What is the InChIKey of ethyl 6-(4-fluorophenyl)-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is XPRGEFNKIZQPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O3/c1-3-28-22(26)21-17(12-27-2)20-16-10-14(13-4-7-15(23)8-5-13)6-9-18(16)25-19(20)11-24-21/h4-11,25H,3,12H2,1-2H3.
What are the key properties of ethyl 6-(4-fluorophenyl)-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate?
ethyl 6-(4-fluorophenyl)-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 378.40 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(4-fluorophenyl)-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 177138867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).