2-[2-chloro-5-methyl-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)phenyl]-2-(4-chlorophenyl)acetonitrile

C26H24Cl2N2O — CID 5267577

IUPAC2-[2-chloro-5-methyl-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)phenyl]-2-(4-chlorophenyl)acetonitrile
SMILESCc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1-n1c(C)cc2c1CC(C)(C)CC2=O
InChIInChI=1S/C26H24Cl2N2O/c1-15-9-19(21(14-29)17-5-7-18(27)8-6-17)22(28)11-23(15)30-16(2)10-20-24(30)12-26(3,4)13-25(20)31/h5-11,21H,12-13H2,1-4H3
InChIKeyZGCSIAAHEUYLLK-UHFFFAOYSA-N
MW451.40 g/mol
LogP7.21
Rot. Bonds3

About 2-[2-chloro-5-methyl-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)phenyl]-2-(4-chlorophenyl)acetonitrile

2-[2-chloro-5-methyl-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)phenyl]-2-(4-chlorophenyl)acetonitrile (PubChem CID 5267577) has the molecular formula C26H24Cl2N2O and a molecular weight of 451.40 g/mol. Its IUPAC name is 2-[2-chloro-5-methyl-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)phenyl]-2-(4-chlorophenyl)acetonitrile.

Molecular Properties

Compound Name2-[2-chloro-5-methyl-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)phenyl]-2-(4-chlorophenyl)acetonitrile
PubChem CID5267577
Molecular FormulaC26H24Cl2N2O
Molecular Weight451.40 g/mol
Exact Mass450.13
IUPAC Name2-[2-chloro-5-methyl-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)phenyl]-2-(4-chlorophenyl)acetonitrile
SMILESCc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1-n1c(C)cc2c1CC(C)(C)CC2=O
InChIInChI=1S/C26H24Cl2N2O/c1-15-9-19(21(14-29)17-5-7-18(27)8-6-17)22(28)11-23(15)30-16(2)10-20-24(30)12-26(3,4)13-25(20)31/h5-11,21H,12-13H2,1-4H3
InChIKeyZGCSIAAHEUYLLK-UHFFFAOYSA-N
XLogP7.21
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.40
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-methyl-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)phenyl]-2-(4-chlorophenyl)acetonitrile?
The IUPAC name of 2-[2-chloro-5-methyl-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)phenyl]-2-(4-chlorophenyl)acetonitrile (CID 5267577) is 2-[2-chloro-5-methyl-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)phenyl]-2-(4-chlorophenyl)acetonitrile.
What is the SMILES notation for 2-[2-chloro-5-methyl-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)phenyl]-2-(4-chlorophenyl)acetonitrile?
The canonical SMILES for 2-[2-chloro-5-methyl-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)phenyl]-2-(4-chlorophenyl)acetonitrile is Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1-n1c(C)cc2c1CC(C)(C)CC2=O.
What is the InChIKey of 2-[2-chloro-5-methyl-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)phenyl]-2-(4-chlorophenyl)acetonitrile?
The InChIKey is ZGCSIAAHEUYLLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2N2O/c1-15-9-19(21(14-29)17-5-7-18(27)8-6-17)22(28)11-23(15)30-16(2)10-20-24(30)12-26(3,4)13-25(20)31/h5-11,21H,12-13H2,1-4H3.
What are the key properties of 2-[2-chloro-5-methyl-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)phenyl]-2-(4-chlorophenyl)acetonitrile?
2-[2-chloro-5-methyl-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)phenyl]-2-(4-chlorophenyl)acetonitrile has a molecular weight of 451.40 g/mol, XLogP of 7.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-5-methyl-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)phenyl]-2-(4-chlorophenyl)acetonitrile is sourced from PubChem (CID 5267577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).