ethyl 3-(2-fluoro-4-methylanilino)-1-[(2-fluorophenyl)methyl]pyrrolo[3,2-c]pyridine-2-carboxylate

C24H21F2N3O2 — CID 143686855

About ethyl 3-(2-fluoro-4-methylanilino)-1-[(2-fluorophenyl)methyl]pyrrolo[3,2-c]pyridine-2-carboxylate

ethyl 3-(2-fluoro-4-methylanilino)-1-[(2-fluorophenyl)methyl]pyrrolo[3,2-c]pyridine-2-carboxylate (PubChem CID 143686855) has the molecular formula C24H21F2N3O2 and a molecular weight of 421.45 g/mol. Its IUPAC name is ethyl 3-(2-fluoro-4-methylanilino)-1-[(2-fluorophenyl)methyl]pyrrolo[3,2-c]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-(2-fluoro-4-methylanilino)-1-[(2-fluorophenyl)methyl]pyrrolo[3,2-c]pyridine-2-carboxylate
• PubChem CID: 143686855
• Molecular Formula: C24H21F2N3O2
• Molecular Weight: 421.45 g/mol
• Exact Mass: 421.16
• IUPAC Name: ethyl 3-(2-fluoro-4-methylanilino)-1-[(2-fluorophenyl)methyl]pyrrolo[3,2-c]pyridine-2-carboxylate
• SMILES: CCOC(=O)c1c(Nc2ccc(C)cc2F)c2cnccc2n1Cc1ccccc1F
• InChI: InChI=1S/C24H21F2N3O2/c1-3-31-24(30)23-22(28-20-9-8-15(2)12-19(20)26)17-13-27-11-10-21(17)29(23)14-16-6-4-5-7-18(16)25/h4-13,28H,3,14H2,1-2H3
• InChIKey: YNCPGMUASUBIMU-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.45
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-fluoro-4-methylanilino)-1-[(2-fluorophenyl)methyl]pyrrolo[3,2-c]pyridine-2-carboxylate?

The IUPAC name of ethyl 3-(2-fluoro-4-methylanilino)-1-[(2-fluorophenyl)methyl]pyrrolo[3,2-c]pyridine-2-carboxylate (CID 143686855) is ethyl 3-(2-fluoro-4-methylanilino)-1-[(2-fluorophenyl)methyl]pyrrolo[3,2-c]pyridine-2-carboxylate.

What is the SMILES notation for ethyl 3-(2-fluoro-4-methylanilino)-1-[(2-fluorophenyl)methyl]pyrrolo[3,2-c]pyridine-2-carboxylate?

The canonical SMILES for ethyl 3-(2-fluoro-4-methylanilino)-1-[(2-fluorophenyl)methyl]pyrrolo[3,2-c]pyridine-2-carboxylate is CCOC(=O)c1c(Nc2ccc(C)cc2F)c2cnccc2n1Cc1ccccc1F.

What is the InChIKey of ethyl 3-(2-fluoro-4-methylanilino)-1-[(2-fluorophenyl)methyl]pyrrolo[3,2-c]pyridine-2-carboxylate?

The InChIKey is YNCPGMUASUBIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N3O2/c1-3-31-24(30)23-22(28-20-9-8-15(2)12-19(20)26)17-13-27-11-10-21(17)29(23)14-16-6-4-5-7-18(16)25/h4-13,28H,3,14H2,1-2H3.

What are the key properties of ethyl 3-(2-fluoro-4-methylanilino)-1-[(2-fluorophenyl)methyl]pyrrolo[3,2-c]pyridine-2-carboxylate?

ethyl 3-(2-fluoro-4-methylanilino)-1-[(2-fluorophenyl)methyl]pyrrolo[3,2-c]pyridine-2-carboxylate has a molecular weight of 421.45 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-(2-fluoro-4-methylanilino)-1-[(2-fluorophenyl)methyl]pyrrolo[3,2-c]pyridine-2-carboxylate is sourced from PubChem (CID 143686855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).