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

C20H14F2N2O2 — CID 127026302

IUPACmethyl 9-[(2,5-difluorophenyl)methyl]pyrido[2,3-b]indole-3-carboxylate
SMILESCOC(=O)c1cnc2c(c1)c1ccccc1n2Cc1cc(F)ccc1F
InChIInChI=1S/C20H14F2N2O2/c1-26-20(25)12-9-16-15-4-2-3-5-18(15)24(19(16)23-10-12)11-13-8-14(21)6-7-17(13)22/h2-10H,11H2,1H3
InChIKeyCSRXAYQMKIRNDU-UHFFFAOYSA-N
MW352.34 g/mol
LogP4.30
Rot. Bonds3

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

methyl 9-[(2,5-difluorophenyl)methyl]pyrido[2,3-b]indole-3-carboxylate (PubChem CID 127026302) has the molecular formula C20H14F2N2O2 and a molecular weight of 352.34 g/mol. Its IUPAC name is methyl 9-[(2,5-difluorophenyl)methyl]pyrido[2,3-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 9-[(2,5-difluorophenyl)methyl]pyrido[2,3-b]indole-3-carboxylate
PubChem CID127026302
Molecular FormulaC20H14F2N2O2
Molecular Weight352.34 g/mol
Exact Mass352.10
IUPAC Namemethyl 9-[(2,5-difluorophenyl)methyl]pyrido[2,3-b]indole-3-carboxylate
SMILESCOC(=O)c1cnc2c(c1)c1ccccc1n2Cc1cc(F)ccc1F
InChIInChI=1S/C20H14F2N2O2/c1-26-20(25)12-9-16-15-4-2-3-5-18(15)24(19(16)23-10-12)11-13-8-14(21)6-7-17(13)22/h2-10H,11H2,1H3
InChIKeyCSRXAYQMKIRNDU-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

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Frequently Asked Questions

What is the IUPAC name of methyl 9-[(2,5-difluorophenyl)methyl]pyrido[2,3-b]indole-3-carboxylate?
The IUPAC name of methyl 9-[(2,5-difluorophenyl)methyl]pyrido[2,3-b]indole-3-carboxylate (CID 127026302) is methyl 9-[(2,5-difluorophenyl)methyl]pyrido[2,3-b]indole-3-carboxylate.
What is the SMILES notation for methyl 9-[(2,5-difluorophenyl)methyl]pyrido[2,3-b]indole-3-carboxylate?
The canonical SMILES for methyl 9-[(2,5-difluorophenyl)methyl]pyrido[2,3-b]indole-3-carboxylate is COC(=O)c1cnc2c(c1)c1ccccc1n2Cc1cc(F)ccc1F.
What is the InChIKey of methyl 9-[(2,5-difluorophenyl)methyl]pyrido[2,3-b]indole-3-carboxylate?
The InChIKey is CSRXAYQMKIRNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F2N2O2/c1-26-20(25)12-9-16-15-4-2-3-5-18(15)24(19(16)23-10-12)11-13-8-14(21)6-7-17(13)22/h2-10H,11H2,1H3.
What are the key properties of methyl 9-[(2,5-difluorophenyl)methyl]pyrido[2,3-b]indole-3-carboxylate?
methyl 9-[(2,5-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-[(2,5-difluorophenyl)methyl]pyrido[2,3-b]indole-3-carboxylate is sourced from PubChem (CID 127026302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).