5-[chloro-(3,5-dimethylphenyl)methyl]-1-methyl-3H-indol-2-one

C18H18ClNO — CID 61085613

IUPAC5-[chloro-(3,5-dimethylphenyl)methyl]-1-methyl-3H-indol-2-one
SMILESCc1cc(C)cc(C(Cl)c2ccc3c(c2)CC(=O)N3C)c1
InChIInChI=1S/C18H18ClNO/c1-11-6-12(2)8-15(7-11)18(19)13-4-5-16-14(9-13)10-17(21)20(16)3/h4-9,18H,10H2,1-3H3
InChIKeyWQXFSYJEQPRIQH-UHFFFAOYSA-N
MW299.80 g/mol
LogP4.15
Rot. Bonds2

About 5-[chloro-(3,5-dimethylphenyl)methyl]-1-methyl-3H-indol-2-one

5-[chloro-(3,5-dimethylphenyl)methyl]-1-methyl-3H-indol-2-one (PubChem CID 61085613) has the molecular formula C18H18ClNO and a molecular weight of 299.80 g/mol. Its IUPAC name is 5-[chloro-(3,5-dimethylphenyl)methyl]-1-methyl-3H-indol-2-one.

Molecular Properties

Compound Name5-[chloro-(3,5-dimethylphenyl)methyl]-1-methyl-3H-indol-2-one
PubChem CID61085613
Molecular FormulaC18H18ClNO
Molecular Weight299.80 g/mol
Exact Mass299.11
IUPAC Name5-[chloro-(3,5-dimethylphenyl)methyl]-1-methyl-3H-indol-2-one
SMILESCc1cc(C)cc(C(Cl)c2ccc3c(c2)CC(=O)N3C)c1
InChIInChI=1S/C18H18ClNO/c1-11-6-12(2)8-15(7-11)18(19)13-4-5-16-14(9-13)10-17(21)20(16)3/h4-9,18H,10H2,1-3H3
InChIKeyWQXFSYJEQPRIQH-UHFFFAOYSA-N
XLogP4.15
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 5-[chloro-(3,5-dimethylphenyl)methyl]-1-methyl-3H-indol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[chloro-(4-chlorophenyl)methyl]-1-methyl-3H-indol-2-one
CID 61083787
5-[amino-(3,5-dimethylphenyl)methyl]-1-methyl-3H-indol-2-one
CID 43119586
5-(1-chloroethyl)-1-methyl-3H-indol-2-one
CID 61084186
5-[chloro-(3-methylfuran-2-yl)methyl]-1-methyl-3H-indol-2-one
CID 61086222
5-[chloro-(2,4-dichlorophenyl)methyl]-1-methyl-3H-indol-2-one
CID 61084786
5-[chloro-(2-fluoro-3-methylphenyl)methyl]-1-methyl-3H-indol-2-one
CID 81481123
5-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-1-methyl-3H-indol-2-one
CID 79997257
5-[chloro-(2-fluorophenyl)methyl]-1-methyl-3H-indol-2-one
CID 61085194
5-[chloro-(2,5-dichlorothiophen-3-yl)methyl]-1-methyl-3H-indol-2-one
CID 107964509
5-[(1R)-1-hydroxyethyl]-1-methyl-3H-indol-2-one
CID 82758338
5-[(3,5-dichlorophenyl)-hydroxymethyl]-1-methyl-3H-indol-2-one
CID 61087964
5-(1-hydroxy-2-methylpropyl)-1-methyl-3H-indol-2-one
CID 61087220

Frequently Asked Questions

What is the IUPAC name of 5-[chloro-(3,5-dimethylphenyl)methyl]-1-methyl-3H-indol-2-one?
The IUPAC name of 5-[chloro-(3,5-dimethylphenyl)methyl]-1-methyl-3H-indol-2-one (CID 61085613) is 5-[chloro-(3,5-dimethylphenyl)methyl]-1-methyl-3H-indol-2-one.
What is the SMILES notation for 5-[chloro-(3,5-dimethylphenyl)methyl]-1-methyl-3H-indol-2-one?
The canonical SMILES for 5-[chloro-(3,5-dimethylphenyl)methyl]-1-methyl-3H-indol-2-one is Cc1cc(C)cc(C(Cl)c2ccc3c(c2)CC(=O)N3C)c1.
What is the InChIKey of 5-[chloro-(3,5-dimethylphenyl)methyl]-1-methyl-3H-indol-2-one?
The InChIKey is WQXFSYJEQPRIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO/c1-11-6-12(2)8-15(7-11)18(19)13-4-5-16-14(9-13)10-17(21)20(16)3/h4-9,18H,10H2,1-3H3.
What are the key properties of 5-[chloro-(3,5-dimethylphenyl)methyl]-1-methyl-3H-indol-2-one?
5-[chloro-(3,5-dimethylphenyl)methyl]-1-methyl-3H-indol-2-one has a molecular weight of 299.80 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[chloro-(3,5-dimethylphenyl)methyl]-1-methyl-3H-indol-2-one is sourced from PubChem (CID 61085613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).