4-(2,4-difluorophenyl)-2-(1H-indol-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile

C26H20F2N2O2 — CID 134955639

About 4-(2,4-difluorophenyl)-2-(1H-indol-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile

4-(2,4-difluorophenyl)-2-(1H-indol-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile (PubChem CID 134955639) has the molecular formula C26H20F2N2O2 and a molecular weight of 430.45 g/mol. Its IUPAC name is 4-(2,4-difluorophenyl)-2-(1H-indol-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile.

Molecular Properties

• Compound Name: 4-(2,4-difluorophenyl)-2-(1H-indol-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
• PubChem CID: 134955639
• Molecular Formula: C26H20F2N2O2
• Molecular Weight: 430.45 g/mol
• Exact Mass: 430.15
• IUPAC Name: 4-(2,4-difluorophenyl)-2-(1H-indol-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
• SMILES: CC1(C)CC(=O)C2=C(C1)OC(c1c[nH]c3ccccc13)=C(C#N)C2c1ccc(F)cc1F
• InChI: InChI=1S/C26H20F2N2O2/c1-26(2)10-21(31)24-22(11-26)32-25(18-13-30-20-6-4-3-5-15(18)20)17(12-29)23(24)16-8-7-14(27)9-19(16)28/h3-9,13,23,30H,10-11H2,1-2H3
• InChIKey: MSZSUXKBGXYOJH-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 65.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.45
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-difluorophenyl)-2-(1H-indol-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?

The IUPAC name of 4-(2,4-difluorophenyl)-2-(1H-indol-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile (CID 134955639) is 4-(2,4-difluorophenyl)-2-(1H-indol-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile.

What is the SMILES notation for 4-(2,4-difluorophenyl)-2-(1H-indol-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?

The canonical SMILES for 4-(2,4-difluorophenyl)-2-(1H-indol-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile is CC1(C)CC(=O)C2=C(C1)OC(c1c[nH]c3ccccc13)=C(C#N)C2c1ccc(F)cc1F.

What is the InChIKey of 4-(2,4-difluorophenyl)-2-(1H-indol-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?

The InChIKey is MSZSUXKBGXYOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F2N2O2/c1-26(2)10-21(31)24-22(11-26)32-25(18-13-30-20-6-4-3-5-15(18)20)17(12-29)23(24)16-8-7-14(27)9-19(16)28/h3-9,13,23,30H,10-11H2,1-2H3.

What are the key properties of 4-(2,4-difluorophenyl)-2-(1H-indol-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?

4-(2,4-difluorophenyl)-2-(1H-indol-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile has a molecular weight of 430.45 g/mol, XLogP of 6.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,4-difluorophenyl)-2-(1H-indol-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile is sourced from PubChem (CID 134955639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).