1-[(2-chloro-4-methylphenyl)methyl]-5-methylindole-2,3-dione

C17H14ClNO2 — CID 106864247

IUPAC1-[(2-chloro-4-methylphenyl)methyl]-5-methylindole-2,3-dione
SMILESCc1ccc(CN2C(=O)C(=O)c3cc(C)ccc32)c(Cl)c1
InChIInChI=1S/C17H14ClNO2/c1-10-4-6-15-13(7-10)16(20)17(21)19(15)9-12-5-3-11(2)8-14(12)18/h3-8H,9H2,1-2H3
InChIKeyZMYJEPSECPYIBA-UHFFFAOYSA-N
MW299.76 g/mol
LogP3.69
Rot. Bonds2

About 1-[(2-chloro-4-methylphenyl)methyl]-5-methylindole-2,3-dione

1-[(2-chloro-4-methylphenyl)methyl]-5-methylindole-2,3-dione (PubChem CID 106864247) has the molecular formula C17H14ClNO2 and a molecular weight of 299.76 g/mol. Its IUPAC name is 1-[(2-chloro-4-methylphenyl)methyl]-5-methylindole-2,3-dione.

Molecular Properties

Compound Name1-[(2-chloro-4-methylphenyl)methyl]-5-methylindole-2,3-dione
PubChem CID106864247
Molecular FormulaC17H14ClNO2
Molecular Weight299.76 g/mol
Exact Mass299.07
IUPAC Name1-[(2-chloro-4-methylphenyl)methyl]-5-methylindole-2,3-dione
SMILESCc1ccc(CN2C(=O)C(=O)c3cc(C)ccc32)c(Cl)c1
InChIInChI=1S/C17H14ClNO2/c1-10-4-6-15-13(7-10)16(20)17(21)19(15)9-12-5-3-11(2)8-14(12)18/h3-8H,9H2,1-2H3
InChIKeyZMYJEPSECPYIBA-UHFFFAOYSA-N
XLogP3.69
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-chloro-5-fluorophenyl)methyl]-5-methylindole-2,3-dione
CID 102616446
5-bromo-1-[(2,5-dimethylphenyl)methyl]indole-2,3-dione
CID 3591808
1-[(2-methoxyphenyl)methyl]-5-methylindole-2,3-dione
CID 4730255
5-bromo-1-[(4-methylphenyl)methyl]indole-2,3-dione
CID 3598956
1-[[3-chloro-4-[(2,3-dioxoindol-1-yl)methyl]phenyl]methyl]indole-2,3-dione
CID 3745546
sodium 1-[(2,5-dimethylphenyl)methyl]-2,3-dioxoindole-5-sulfonate
CID 129218500
1-[(4-butoxyphenyl)methyl]-5-methylindole-2,3-dione
CID 4275201
1-(3-aminopropyl)-5-methylindole-2,3-dione
CID 84622797
5-methyl-1-[(3-methylimidazol-4-yl)methyl]indole-2,3-dione
CID 66140718
3-chloro-4-[(2,3-dioxoindol-1-yl)methyl]benzonitrile
CID 102668644
1-[(4-chloro-2-fluorophenyl)methyl]-5-fluoroindole-2,3-dione
CID 114850024
5-chloro-1-[[4-[(5-chloro-2,3-dioxoindol-1-yl)methyl]phenyl]methyl]indole-2,3-dione
CID 139227622

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4-methylphenyl)methyl]-5-methylindole-2,3-dione?
The IUPAC name of 1-[(2-chloro-4-methylphenyl)methyl]-5-methylindole-2,3-dione (CID 106864247) is 1-[(2-chloro-4-methylphenyl)methyl]-5-methylindole-2,3-dione.
What is the SMILES notation for 1-[(2-chloro-4-methylphenyl)methyl]-5-methylindole-2,3-dione?
The canonical SMILES for 1-[(2-chloro-4-methylphenyl)methyl]-5-methylindole-2,3-dione is Cc1ccc(CN2C(=O)C(=O)c3cc(C)ccc32)c(Cl)c1.
What is the InChIKey of 1-[(2-chloro-4-methylphenyl)methyl]-5-methylindole-2,3-dione?
The InChIKey is ZMYJEPSECPYIBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO2/c1-10-4-6-15-13(7-10)16(20)17(21)19(15)9-12-5-3-11(2)8-14(12)18/h3-8H,9H2,1-2H3.
What are the key properties of 1-[(2-chloro-4-methylphenyl)methyl]-5-methylindole-2,3-dione?
1-[(2-chloro-4-methylphenyl)methyl]-5-methylindole-2,3-dione has a molecular weight of 299.76 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4-methylphenyl)methyl]-5-methylindole-2,3-dione is sourced from PubChem (CID 106864247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).