acetic acid;1-(4-chlorophenyl)-6,6-dimethyl-2-phenyl-5,7-dihydroindol-4-one

C24H24ClNO3 — CID 163342661

IUPACacetic acid;1-(4-chlorophenyl)-6,6-dimethyl-2-phenyl-5,7-dihydroindol-4-one
SMILESCC(=O)O.CC1(C)CC(=O)c2cc(-c3ccccc3)n(-c3ccc(Cl)cc3)c2C1
InChIInChI=1S/C22H20ClNO.C2H4O2/c1-22(2)13-20-18(21(25)14-22)12-19(15-6-4-3-5-7-15)24(20)17-10-8-16(23)9-11-17;1-2(3)4/h3-12H,13-14H2,1-2H3;1H3,(H,3,4)
InChIKeyNCODDWGPSDMDPW-UHFFFAOYSA-N
MW409.91 g/mol
LogP6.04
Rot. Bonds2

About acetic acid;1-(4-chlorophenyl)-6,6-dimethyl-2-phenyl-5,7-dihydroindol-4-one

acetic acid;1-(4-chlorophenyl)-6,6-dimethyl-2-phenyl-5,7-dihydroindol-4-one (PubChem CID 163342661) has the molecular formula C24H24ClNO3 and a molecular weight of 409.91 g/mol. Its IUPAC name is acetic acid;1-(4-chlorophenyl)-6,6-dimethyl-2-phenyl-5,7-dihydroindol-4-one.

Molecular Properties

Compound Nameacetic acid;1-(4-chlorophenyl)-6,6-dimethyl-2-phenyl-5,7-dihydroindol-4-one
PubChem CID163342661
Molecular FormulaC24H24ClNO3
Molecular Weight409.91 g/mol
Exact Mass409.14
IUPAC Nameacetic acid;1-(4-chlorophenyl)-6,6-dimethyl-2-phenyl-5,7-dihydroindol-4-one
SMILESCC(=O)O.CC1(C)CC(=O)c2cc(-c3ccccc3)n(-c3ccc(Cl)cc3)c2C1
InChIInChI=1S/C22H20ClNO.C2H4O2/c1-22(2)13-20-18(21(25)14-22)12-19(15-6-4-3-5-7-15)24(20)17-10-8-16(23)9-11-17;1-2(3)4/h3-12H,13-14H2,1-2H3;1H3,(H,3,4)
InChIKeyNCODDWGPSDMDPW-UHFFFAOYSA-N
XLogP6.04
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.91
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Related Compounds

7,7-dimethyl-1,2-diphenyl-6,8-dihydro-5H-pyrrolo[3,2-c]azepin-4-one
CID 13140968
1-(4-chlorophenyl)-3-methoxy-6,6-dimethyl-2-phenyl-5,7-dihydroindol-4-one
CID 102493879
7,7-dimethyl-1-(4-methylphenyl)-2-phenyl-6,8-dihydro-5H-pyrrolo[3,2-c]azepin-4-one
CID 13140971
4-[2-(4-bromophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-1-yl]benzenesulfonamide
CID 4031441
1-(4-chlorophenyl)-N-(5-chloro-2-pyridinyl)-7,7-dimethyl-2,5-dioxo-6,8-dihydroquinoline-3-carboxamide
CID 5202932
1-(4-fluorophenyl)-7,7-dimethyl-2,5-dioxo-6,8-dihydroquinoline-3-carboxylic acid
CID 71668941
7,7-dimethyl-2,5-dioxo-1-phenyl-N,N-di(propan-2-yl)-6,8-dihydroquinoline-3-carboxamide
CID 23884754
1-(3,4-dichlorophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one
CID 3247774
1-(4-chlorophenyl)-7,7-dimethyl-3-[(3-nitrophenyl)methyl]-6,8-dihydroquinoline-2,5-dione
CID 25067949
1-(4-fluoro-3-methylphenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one
CID 63467131
1-(2,4-dichlorophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one
CID 5267551
N-(4-butoxyphenyl)-1-(4-chlorophenyl)-7,7-dimethyl-2,5-dioxo-6,8-dihydroquinoline-3-carboxamide
CID 2200272

Frequently Asked Questions

What is the IUPAC name of acetic acid;1-(4-chlorophenyl)-6,6-dimethyl-2-phenyl-5,7-dihydroindol-4-one?
The IUPAC name of acetic acid;1-(4-chlorophenyl)-6,6-dimethyl-2-phenyl-5,7-dihydroindol-4-one (CID 163342661) is acetic acid;1-(4-chlorophenyl)-6,6-dimethyl-2-phenyl-5,7-dihydroindol-4-one.
What is the SMILES notation for acetic acid;1-(4-chlorophenyl)-6,6-dimethyl-2-phenyl-5,7-dihydroindol-4-one?
The canonical SMILES for acetic acid;1-(4-chlorophenyl)-6,6-dimethyl-2-phenyl-5,7-dihydroindol-4-one is CC(=O)O.CC1(C)CC(=O)c2cc(-c3ccccc3)n(-c3ccc(Cl)cc3)c2C1.
What is the InChIKey of acetic acid;1-(4-chlorophenyl)-6,6-dimethyl-2-phenyl-5,7-dihydroindol-4-one?
The InChIKey is NCODDWGPSDMDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClNO.C2H4O2/c1-22(2)13-20-18(21(25)14-22)12-19(15-6-4-3-5-7-15)24(20)17-10-8-16(23)9-11-17;1-2(3)4/h3-12H,13-14H2,1-2H3;1H3,(H,3,4).
What are the key properties of acetic acid;1-(4-chlorophenyl)-6,6-dimethyl-2-phenyl-5,7-dihydroindol-4-one?
acetic acid;1-(4-chlorophenyl)-6,6-dimethyl-2-phenyl-5,7-dihydroindol-4-one has a molecular weight of 409.91 g/mol, XLogP of 6.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-(4-chlorophenyl)-6,6-dimethyl-2-phenyl-5,7-dihydroindol-4-one is sourced from PubChem (CID 163342661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).