5-fluoro-2-[[3-(4-fluorophenyl)-2-(1H-indol-5-yl)-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile

C29H20F2N4O — CID 146012350

About 5-fluoro-2-[[3-(4-fluorophenyl)-2-(1H-indol-5-yl)-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile

5-fluoro-2-[[3-(4-fluorophenyl)-2-(1H-indol-5-yl)-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile (PubChem CID 146012350) has the molecular formula C29H20F2N4O and a molecular weight of 478.50 g/mol. Its IUPAC name is 5-fluoro-2-[[3-(4-fluorophenyl)-2-(1H-indol-5-yl)-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 5-fluoro-2-[[3-(4-fluorophenyl)-2-(1H-indol-5-yl)-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile
• PubChem CID: 146012350
• Molecular Formula: C29H20F2N4O
• Molecular Weight: 478.50 g/mol
• Exact Mass: 478.16
• IUPAC Name: 5-fluoro-2-[[3-(4-fluorophenyl)-2-(1H-indol-5-yl)-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile
• SMILES: N#Cc1cc(F)ccc1Cn1c2c(c(-c3ccc(F)cc3)c1-c1ccc3[nH]ccc3c1)C(=O)NCC2
• InChI: InChI=1S/C29H20F2N4O/c30-22-5-1-17(2-6-22)26-27-25(10-12-34-29(27)36)35(16-20-3-7-23(31)14-21(20)15-32)28(26)19-4-8-24-18(13-19)9-11-33-24/h1-9,11,13-14,33H,10,12,16H2,(H,34,36)
• InChIKey: IACKPHDOEPTEEJ-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 73.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.50
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[[3-(4-fluorophenyl)-2-(1H-indol-5-yl)-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile?

The IUPAC name of 5-fluoro-2-[[3-(4-fluorophenyl)-2-(1H-indol-5-yl)-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile (CID 146012350) is 5-fluoro-2-[[3-(4-fluorophenyl)-2-(1H-indol-5-yl)-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile.

What is the SMILES notation for 5-fluoro-2-[[3-(4-fluorophenyl)-2-(1H-indol-5-yl)-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile?

The canonical SMILES for 5-fluoro-2-[[3-(4-fluorophenyl)-2-(1H-indol-5-yl)-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile is N#Cc1cc(F)ccc1Cn1c2c(c(-c3ccc(F)cc3)c1-c1ccc3[nH]ccc3c1)C(=O)NCC2.

What is the InChIKey of 5-fluoro-2-[[3-(4-fluorophenyl)-2-(1H-indol-5-yl)-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile?

The InChIKey is IACKPHDOEPTEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20F2N4O/c30-22-5-1-17(2-6-22)26-27-25(10-12-34-29(27)36)35(16-20-3-7-23(31)14-21(20)15-32)28(26)19-4-8-24-18(13-19)9-11-33-24/h1-9,11,13-14,33H,10,12,16H2,(H,34,36).

What are the key properties of 5-fluoro-2-[[3-(4-fluorophenyl)-2-(1H-indol-5-yl)-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile?

5-fluoro-2-[[3-(4-fluorophenyl)-2-(1H-indol-5-yl)-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile has a molecular weight of 478.50 g/mol, XLogP of 5.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-2-[[3-(4-fluorophenyl)-2-(1H-indol-5-yl)-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 146012350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).