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

C17H18ClNO — CID 977314

IUPAC1-(4-chlorophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one
SMILESCc1cc2c(n1-c1ccc(Cl)cc1)CC(C)(C)CC2=O
InChIInChI=1S/C17H18ClNO/c1-11-8-14-15(9-17(2,3)10-16(14)20)19(11)13-6-4-12(18)5-7-13/h4-8H,9-10H2,1-3H3
InChIKeyCTXBIEWMRWEGOR-UHFFFAOYSA-N
MW287.79 g/mol
LogP4.59
Rot. Bonds1

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

1-(4-chlorophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one (PubChem CID 977314) has the molecular formula C17H18ClNO and a molecular weight of 287.79 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one
PubChem CID977314
Molecular FormulaC17H18ClNO
Molecular Weight287.79 g/mol
Exact Mass287.11
IUPAC Name1-(4-chlorophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one
SMILESCc1cc2c(n1-c1ccc(Cl)cc1)CC(C)(C)CC2=O
InChIInChI=1S/C17H18ClNO/c1-11-8-14-15(9-17(2,3)10-16(14)20)19(11)13-6-4-12(18)5-7-13/h4-8H,9-10H2,1-3H3
InChIKeyCTXBIEWMRWEGOR-UHFFFAOYSA-N
XLogP4.59
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.79
LogP ≤ 54.59
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-(4-chlorophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one?
The IUPAC name of 1-(4-chlorophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one (CID 977314) is 1-(4-chlorophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one.
What is the SMILES notation for 1-(4-chlorophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one?
The canonical SMILES for 1-(4-chlorophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one is Cc1cc2c(n1-c1ccc(Cl)cc1)CC(C)(C)CC2=O.
What is the InChIKey of 1-(4-chlorophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one?
The InChIKey is CTXBIEWMRWEGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO/c1-11-8-14-15(9-17(2,3)10-16(14)20)19(11)13-6-4-12(18)5-7-13/h4-8H,9-10H2,1-3H3.
What are the key properties of 1-(4-chlorophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one?
1-(4-chlorophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one has a molecular weight of 287.79 g/mol, XLogP of 4.59, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one is sourced from PubChem (CID 977314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).