1-(3,4-dichlorophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one

C17H17Cl2NO — CID 3247774

IUPAC1-(3,4-dichlorophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one
SMILESCc1cc2c(n1-c1ccc(Cl)c(Cl)c1)CC(C)(C)CC2=O
InChIInChI=1S/C17H17Cl2NO/c1-10-6-12-15(8-17(2,3)9-16(12)21)20(10)11-4-5-13(18)14(19)7-11/h4-7H,8-9H2,1-3H3
InChIKeyIWKWYDLQHNFZFK-UHFFFAOYSA-N
MW322.24 g/mol
LogP5.25
Rot. Bonds1

About 1-(3,4-dichlorophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one

1-(3,4-dichlorophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one (PubChem CID 3247774) has the molecular formula C17H17Cl2NO and a molecular weight of 322.24 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one
PubChem CID3247774
Molecular FormulaC17H17Cl2NO
Molecular Weight322.24 g/mol
Exact Mass321.07
IUPAC Name1-(3,4-dichlorophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one
SMILESCc1cc2c(n1-c1ccc(Cl)c(Cl)c1)CC(C)(C)CC2=O
InChIInChI=1S/C17H17Cl2NO/c1-10-6-12-15(8-17(2,3)9-16(12)21)20(10)11-4-5-13(18)14(19)7-11/h4-7H,8-9H2,1-3H3
InChIKeyIWKWYDLQHNFZFK-UHFFFAOYSA-N
XLogP5.25
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.24
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-(3,4-dichlorophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one?
The IUPAC name of 1-(3,4-dichlorophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one (CID 3247774) is 1-(3,4-dichlorophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one?
The canonical SMILES for 1-(3,4-dichlorophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one is Cc1cc2c(n1-c1ccc(Cl)c(Cl)c1)CC(C)(C)CC2=O.
What is the InChIKey of 1-(3,4-dichlorophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one?
The InChIKey is IWKWYDLQHNFZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2NO/c1-10-6-12-15(8-17(2,3)9-16(12)21)20(10)11-4-5-13(18)14(19)7-11/h4-7H,8-9H2,1-3H3.
What are the key properties of 1-(3,4-dichlorophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one?
1-(3,4-dichlorophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one has a molecular weight of 322.24 g/mol, XLogP of 5.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one is sourced from PubChem (CID 3247774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).