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

C26H21FN2O2 — CID 134955850

IUPAC4-(4-fluorophenyl)-2-(1H-indol-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)OC(c1c[nH]c3ccccc13)=C(C#N)C2c1ccc(F)cc1
InChIInChI=1S/C26H21FN2O2/c1-26(2)11-21(30)24-22(12-26)31-25(19-14-29-20-6-4-3-5-17(19)20)18(13-28)23(24)15-7-9-16(27)10-8-15/h3-10,14,23,29H,11-12H2,1-2H3
InChIKeyAZBPJEZQDJLCSE-UHFFFAOYSA-N
MW412.46 g/mol
LogP6.00
Rot. Bonds2

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

4-(4-fluorophenyl)-2-(1H-indol-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile (PubChem CID 134955850) has the molecular formula C26H21FN2O2 and a molecular weight of 412.46 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-2-(1H-indol-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name4-(4-fluorophenyl)-2-(1H-indol-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
PubChem CID134955850
Molecular FormulaC26H21FN2O2
Molecular Weight412.46 g/mol
Exact Mass412.16
IUPAC Name4-(4-fluorophenyl)-2-(1H-indol-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)OC(c1c[nH]c3ccccc13)=C(C#N)C2c1ccc(F)cc1
InChIInChI=1S/C26H21FN2O2/c1-26(2)11-21(30)24-22(12-26)31-25(19-14-29-20-6-4-3-5-17(19)20)18(13-28)23(24)15-7-9-16(27)10-8-15/h3-10,14,23,29H,11-12H2,1-2H3
InChIKeyAZBPJEZQDJLCSE-UHFFFAOYSA-N
XLogP6.00
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.46
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2,4-difluorophenyl)-2-(1H-indol-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 134955639
2-(1H-indol-3-yl)-7,7-dimethyl-4-(2-nitrophenyl)-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 134955852
9-(4-fluorophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 632712
(4R)-2-amino-7,7-dimethyl-5-oxo-4-(4-phenylphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 2180497
4-(3,3-dimethyl-1,6,11-trioxo-4,12-dihydro-2H-benzo[b]xanthen-12-yl)benzonitrile
CID 72949922
(8S)-8-(4-fluorophenyl)-11,11-dimethyl-5,9-dioxo-6,8,10,12-tetrahydroquinolino[1,2-a]quinazoline-7-carbonitrile
CID 139073165
2,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 118731796
(4S)-2-amino-4-[3-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 92643600
3,3,6,6-tetramethyl-9-[4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 12996042
2-amino-7,7-dimethyl-5-oxo-4-(4-propan-2-ylphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 2839513
(4S)-2-amino-7,7-dimethyl-5-oxo-4-(2,3,4,5,6-pentafluorophenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 7277593
2-amino-4-[4-[2-(2-methoxyphenoxy)ethoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 4574177

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-2-(1H-indol-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The IUPAC name of 4-(4-fluorophenyl)-2-(1H-indol-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile (CID 134955850) is 4-(4-fluorophenyl)-2-(1H-indol-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile.
What is the SMILES notation for 4-(4-fluorophenyl)-2-(1H-indol-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The canonical SMILES for 4-(4-fluorophenyl)-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)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-2-(1H-indol-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The InChIKey is AZBPJEZQDJLCSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN2O2/c1-26(2)11-21(30)24-22(12-26)31-25(19-14-29-20-6-4-3-5-17(19)20)18(13-28)23(24)15-7-9-16(27)10-8-15/h3-10,14,23,29H,11-12H2,1-2H3.
What are the key properties of 4-(4-fluorophenyl)-2-(1H-indol-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
4-(4-fluorophenyl)-2-(1H-indol-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile has a molecular weight of 412.46 g/mol, XLogP of 6.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-2-(1H-indol-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile is sourced from PubChem (CID 134955850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).