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

C27H23ClFN3O2 — CID 3360331

IUPAC2-amino-4-[1-[(2-chloro-6-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(Cc2c(F)cccc2Cl)c2ccccc12
InChIInChI=1S/C27H23ClFN3O2/c1-27(2)10-22(33)25-23(11-27)34-26(31)16(12-30)24(25)17-13-32(21-9-4-3-6-15(17)21)14-18-19(28)7-5-8-20(18)29/h3-9,13,24H,10-11,14,31H2,1-2H3
InChIKeyZKAAHGUGFWEBKQ-UHFFFAOYSA-N
MW475.95 g/mol
LogP5.93
Rot. Bonds3

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

2-amino-4-[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile (PubChem CID 3360331) has the molecular formula C27H23ClFN3O2 and a molecular weight of 475.95 g/mol. Its IUPAC name is 2-amino-4-[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
PubChem CID3360331
Molecular FormulaC27H23ClFN3O2
Molecular Weight475.95 g/mol
Exact Mass475.15
IUPAC Name2-amino-4-[1-[(2-chloro-6-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(Cc2c(F)cccc2Cl)c2ccccc12
InChIInChI=1S/C27H23ClFN3O2/c1-27(2)10-22(33)25-23(11-27)34-26(31)16(12-30)24(25)17-13-32(21-9-4-3-6-15(17)21)14-18-19(28)7-5-8-20(18)29/h3-9,13,24H,10-11,14,31H2,1-2H3
InChIKeyZKAAHGUGFWEBKQ-UHFFFAOYSA-N
XLogP5.93
TPSA81.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.95
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-4-[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 4016369
2-[3-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]indol-1-yl]-N-(2-methoxyethyl)acetamide
CID 40581551
6-amino-4-[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3158951
(4S)-6-amino-4-[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 40906052
2-amino-4-[5-bromo-2-[(2,6-dichlorophenyl)methoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 3928716
(4R)-2-amino-7,7-dimethyl-5-oxo-4-(4-phenylphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 2180497
(4S)-2-amino-4-[4-[(2-chlorophenyl)methoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 1258729
[2-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]phenyl] 2-chlorobenzoate
CID 92848222
(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
(4S)-2-amino-7,7-dimethyl-5-oxo-4-(2,3,4,5,6-pentafluorophenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 7277593
(4S)-2-amino-4-[2-(cyanomethoxy)phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 41005899
(4R)-2-amino-4-(4-chloro-1-methylpyrazol-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 124876744

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[1-[(2-chloro-6-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-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile (CID 3360331) is 2-amino-4-[1-[(2-chloro-6-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-[(2-chloro-6-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-[(2-chloro-6-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(Cc2c(F)cccc2Cl)c2ccccc12.
What is the InChIKey of 2-amino-4-[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The InChIKey is ZKAAHGUGFWEBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClFN3O2/c1-27(2)10-22(33)25-23(11-27)34-26(31)16(12-30)24(25)17-13-32(21-9-4-3-6-15(17)21)14-18-19(28)7-5-8-20(18)29/h3-9,13,24H,10-11,14,31H2,1-2H3.
What are the key properties of 2-amino-4-[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
2-amino-4-[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile has a molecular weight of 475.95 g/mol, XLogP of 5.93, 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-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile is sourced from PubChem (CID 3360331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).