methyl 9-[(3,5-difluorophenyl)methyl]pyrido[2,3-b]indole-3-carboxylate

C20H14F2N2O2 — CID 127026312

IUPACmethyl 9-[(3,5-difluorophenyl)methyl]pyrido[2,3-b]indole-3-carboxylate
SMILESCOC(=O)c1cnc2c(c1)c1ccccc1n2Cc1cc(F)cc(F)c1
InChIInChI=1S/C20H14F2N2O2/c1-26-20(25)13-8-17-16-4-2-3-5-18(16)24(19(17)23-10-13)11-12-6-14(21)9-15(22)7-12/h2-10H,11H2,1H3
InChIKeyXOKHFGLJRCNHIO-UHFFFAOYSA-N
MW352.34 g/mol
LogP4.30
Rot. Bonds3

About methyl 9-[(3,5-difluorophenyl)methyl]pyrido[2,3-b]indole-3-carboxylate

methyl 9-[(3,5-difluorophenyl)methyl]pyrido[2,3-b]indole-3-carboxylate (PubChem CID 127026312) has the molecular formula C20H14F2N2O2 and a molecular weight of 352.34 g/mol. Its IUPAC name is methyl 9-[(3,5-difluorophenyl)methyl]pyrido[2,3-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 9-[(3,5-difluorophenyl)methyl]pyrido[2,3-b]indole-3-carboxylate
PubChem CID127026312
Molecular FormulaC20H14F2N2O2
Molecular Weight352.34 g/mol
Exact Mass352.10
IUPAC Namemethyl 9-[(3,5-difluorophenyl)methyl]pyrido[2,3-b]indole-3-carboxylate
SMILESCOC(=O)c1cnc2c(c1)c1ccccc1n2Cc1cc(F)cc(F)c1
InChIInChI=1S/C20H14F2N2O2/c1-26-20(25)13-8-17-16-4-2-3-5-18(16)24(19(17)23-10-13)11-12-6-14(21)9-15(22)7-12/h2-10H,11H2,1H3
InChIKeyXOKHFGLJRCNHIO-UHFFFAOYSA-N
XLogP4.30
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 9-[(3,5-difluorophenyl)methyl]pyrido[2,3-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

Frequently Asked Questions

What is the IUPAC name of methyl 9-[(3,5-difluorophenyl)methyl]pyrido[2,3-b]indole-3-carboxylate?
The IUPAC name of methyl 9-[(3,5-difluorophenyl)methyl]pyrido[2,3-b]indole-3-carboxylate (CID 127026312) is methyl 9-[(3,5-difluorophenyl)methyl]pyrido[2,3-b]indole-3-carboxylate.
What is the SMILES notation for methyl 9-[(3,5-difluorophenyl)methyl]pyrido[2,3-b]indole-3-carboxylate?
The canonical SMILES for methyl 9-[(3,5-difluorophenyl)methyl]pyrido[2,3-b]indole-3-carboxylate is COC(=O)c1cnc2c(c1)c1ccccc1n2Cc1cc(F)cc(F)c1.
What is the InChIKey of methyl 9-[(3,5-difluorophenyl)methyl]pyrido[2,3-b]indole-3-carboxylate?
The InChIKey is XOKHFGLJRCNHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F2N2O2/c1-26-20(25)13-8-17-16-4-2-3-5-18(16)24(19(17)23-10-13)11-12-6-14(21)9-15(22)7-12/h2-10H,11H2,1H3.
What are the key properties of methyl 9-[(3,5-difluorophenyl)methyl]pyrido[2,3-b]indole-3-carboxylate?
methyl 9-[(3,5-difluorophenyl)methyl]pyrido[2,3-b]indole-3-carboxylate has a molecular weight of 352.34 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-[(3,5-difluorophenyl)methyl]pyrido[2,3-b]indole-3-carboxylate is sourced from PubChem (CID 127026312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).