Methyl 9-[(2,4-difluorophenyl)methyl]pyrido[2,3-b]indole-3-carboxylate

Name: Methyl 9-[(2,4-difluorophenyl)methyl]pyrido[2,3-b]indole-3-carboxylate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₀H₁₄F₂N₂O₂ — CID 127025999

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPACmethyl 9-[(2,4-difluorophenyl)methyl]pyrido[2,3-b]indole-3-carboxylate

SMILESCOC(=O)c1cnc2c(c1)c1ccccc1n2Cc1ccc(F)cc1F

InChIInChI=1S/C20H14F2N2O2/c1-26-20(25)13-8-16-15-4-2-3-5-18(15)24(19(16)23-10-13)11-12-6-7-14(21)9-17(12)22/h2-10H,11H2,1H3

InChIKeyITZYRCTXOVUZDU-UHFFFAOYSA-N

MW352.34 g/mol

LogP4.30

Rot. Bonds3

About Methyl 9-[(2,4-difluorophenyl)methyl]pyrido[2,3-b]indole-3-carboxylate

Methyl 9-[(2,4-difluorophenyl)methyl]pyrido[2,3-b]indole-3-carboxylate (PubChem CID 127025999) has the molecular formula C₂₀H₁₄F₂N₂O₂ and a molecular weight of 352.34 g/mol. Its IUPAC name is methyl 9-[(2,4-difluorophenyl)methyl]pyrido[2,3-b]indole-3-carboxylate.

Molecular Properties

Compound Name	Methyl 9-[(2,4-difluorophenyl)methyl]pyrido[2,3-b]indole-3-carboxylate
PubChem CID	127025999
Molecular Formula	C₂₀H₁₄F₂N₂O₂
Molecular Weight	352.34 g/mol
Exact Mass	352.10
IUPAC Name	methyl 9-[(2,4-difluorophenyl)methyl]pyrido[2,3-b]indole-3-carboxylate
SMILES	COC(=O)c1cnc2c(c1)c1ccccc1n2Cc1ccc(F)cc1F
InChI	InChI=1S/C20H14F2N2O2/c1-26-20(25)13-8-16-15-4-2-3-5-18(15)24(19(16)23-10-13)11-12-6-7-14(21)9-17(12)22/h2-10H,11H2,1H3
InChIKey	ITZYRCTXOVUZDU-UHFFFAOYSA-N
XLogP	4.30
TPSA	44.12 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	3
Heavy Atoms	26
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	352.34
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of Methyl 9-[(2,4-difluorophenyl)methyl]pyrido[2,3-b]indole-3-carboxylate?

The IUPAC name of Methyl 9-[(2,4-difluorophenyl)methyl]pyrido[2,3-b]indole-3-carboxylate (CID 127025999) is methyl 9-[(2,4-difluorophenyl)methyl]pyrido[2,3-b]indole-3-carboxylate.

What is the SMILES notation for Methyl 9-[(2,4-difluorophenyl)methyl]pyrido[2,3-b]indole-3-carboxylate?

The canonical SMILES for Methyl 9-[(2,4-difluorophenyl)methyl]pyrido[2,3-b]indole-3-carboxylate is COC(=O)c1cnc2c(c1)c1ccccc1n2Cc1ccc(F)cc1F.

What is the InChIKey of Methyl 9-[(2,4-difluorophenyl)methyl]pyrido[2,3-b]indole-3-carboxylate?

The InChIKey is ITZYRCTXOVUZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F2N2O2/c1-26-20(25)13-8-16-15-4-2-3-5-18(15)24(19(16)23-10-13)11-12-6-7-14(21)9-17(12)22/h2-10H,11H2,1H3.

What are the key properties of Methyl 9-[(2,4-difluorophenyl)methyl]pyrido[2,3-b]indole-3-carboxylate?

Methyl 9-[(2,4-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-[(2,4-difluorophenyl)methyl]pyrido[2,3-b]indole-3-carboxylate is sourced from PubChem (CID 127025999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 127025999 — identifiers, structure, computed properties (public domain)

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