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

C27H24FN3O2 — CID 3158941

IUPAC2-amino-4-[1-[(4-fluorophenyl)methyl]indol-3-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1cn(Cc2ccc(F)cc2)c2ccccc12
InChIInChI=1S/C27H24FN3O2/c1-27(2)11-22(32)25-23(12-27)33-26(30)19(13-29)24(25)20-15-31(21-6-4-3-5-18(20)21)14-16-7-9-17(28)10-8-16/h3-10,15,24H,11-12,14,30H2,1-2H3
InChIKeyAEPHVVKYXZLFCI-UHFFFAOYSA-N
MW441.51 g/mol
LogP5.28
Rot. Bonds3

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

2-amino-4-[1-[(4-fluorophenyl)methyl]indol-3-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile (PubChem CID 3158941) has the molecular formula C27H24FN3O2 and a molecular weight of 441.51 g/mol. Its IUPAC name is 2-amino-4-[1-[(4-fluorophenyl)methyl]indol-3-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[1-[(4-fluorophenyl)methyl]indol-3-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
PubChem CID3158941
Molecular FormulaC27H24FN3O2
Molecular Weight441.51 g/mol
Exact Mass441.19
IUPAC Name2-amino-4-[1-[(4-fluorophenyl)methyl]indol-3-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1cn(Cc2ccc(F)cc2)c2ccccc12
InChIInChI=1S/C27H24FN3O2/c1-27(2)11-22(32)25-23(12-27)33-26(30)19(13-29)24(25)20-15-31(21-6-4-3-5-18(20)21)14-16-7-9-17(28)10-8-16/h3-10,15,24H,11-12,14,30H2,1-2H3
InChIKeyAEPHVVKYXZLFCI-UHFFFAOYSA-N
XLogP5.28
TPSA81.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.51
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[1-[(4-fluorophenyl)methyl]indol-3-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The IUPAC name of 2-amino-4-[1-[(4-fluorophenyl)methyl]indol-3-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile (CID 3158941) is 2-amino-4-[1-[(4-fluorophenyl)methyl]indol-3-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-[1-[(4-fluorophenyl)methyl]indol-3-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-[1-[(4-fluorophenyl)methyl]indol-3-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile is CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1cn(Cc2ccc(F)cc2)c2ccccc12.
What is the InChIKey of 2-amino-4-[1-[(4-fluorophenyl)methyl]indol-3-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The InChIKey is AEPHVVKYXZLFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O2/c1-27(2)11-22(32)25-23(12-27)33-26(30)19(13-29)24(25)20-15-31(21-6-4-3-5-18(20)21)14-16-7-9-17(28)10-8-16/h3-10,15,24H,11-12,14,30H2,1-2H3.
What are the key properties of 2-amino-4-[1-[(4-fluorophenyl)methyl]indol-3-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
2-amino-4-[1-[(4-fluorophenyl)methyl]indol-3-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile has a molecular weight of 441.51 g/mol, XLogP of 5.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[1-[(4-fluorophenyl)methyl]indol-3-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile is sourced from PubChem (CID 3158941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).