5-bromo-1-[(2,5-dimethylphenyl)methyl]indole-2,3-dione

C17H14BrNO2 — CID 3591808

IUPAC5-bromo-1-[(2,5-dimethylphenyl)methyl]indole-2,3-dione
SMILESCc1ccc(C)c(CN2C(=O)C(=O)c3cc(Br)ccc32)c1
InChIInChI=1S/C17H14BrNO2/c1-10-3-4-11(2)12(7-10)9-19-15-6-5-13(18)8-14(15)16(20)17(19)21/h3-8H,9H2,1-2H3
InChIKeyROTOOPAVIONFQO-UHFFFAOYSA-N
MW344.21 g/mol
LogP3.80
Rot. Bonds2

About 5-bromo-1-[(2,5-dimethylphenyl)methyl]indole-2,3-dione

5-bromo-1-[(2,5-dimethylphenyl)methyl]indole-2,3-dione (PubChem CID 3591808) has the molecular formula C17H14BrNO2 and a molecular weight of 344.21 g/mol. Its IUPAC name is 5-bromo-1-[(2,5-dimethylphenyl)methyl]indole-2,3-dione.

Molecular Properties

Compound Name5-bromo-1-[(2,5-dimethylphenyl)methyl]indole-2,3-dione
PubChem CID3591808
Molecular FormulaC17H14BrNO2
Molecular Weight344.21 g/mol
Exact Mass343.02
IUPAC Name5-bromo-1-[(2,5-dimethylphenyl)methyl]indole-2,3-dione
SMILESCc1ccc(C)c(CN2C(=O)C(=O)c3cc(Br)ccc32)c1
InChIInChI=1S/C17H14BrNO2/c1-10-3-4-11(2)12(7-10)9-19-15-6-5-13(18)8-14(15)16(20)17(19)21/h3-8H,9H2,1-2H3
InChIKeyROTOOPAVIONFQO-UHFFFAOYSA-N
XLogP3.80
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 53.80
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

5-bromo-1-[(4-methylphenyl)methyl]indole-2,3-dione
CID 3598956
sodium 1-[(2,5-dimethylphenyl)methyl]-2,3-dioxoindole-5-sulfonate
CID 129218500
1-[(2-chloro-4-methylphenyl)methyl]-5-methylindole-2,3-dione
CID 106864247
5-bromo-1-[(2,3-difluorophenyl)methyl]indole-2,3-dione
CID 43658958
5-bromo-1-[(2-ethoxyphenyl)methyl]indole-2,3-dione
CID 18823261
2-[5-bromo-1-[(2,4-dimethylphenyl)methyl]-2-oxoindol-3-ylidene]propanedinitrile
CID 1426006
5-bromo-1-[5-(5-bromo-2,3-dioxoindol-1-yl)pentyl]indole-2,3-dione
CID 139227607
1-[(5-bromo-2-fluorophenyl)methyl]-5-fluoroindole-2,3-dione
CID 28549088
1-[(2-methoxyphenyl)methyl]-5-methylindole-2,3-dione
CID 4730255
1-[(2-chloro-5-fluorophenyl)methyl]-5-methylindole-2,3-dione
CID 102616446
(3R)-5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 41145196
5-bromo-1-(2-tert-butylsulfonylethyl)indole-2,3-dione
CID 106726034

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[(2,5-dimethylphenyl)methyl]indole-2,3-dione?
The IUPAC name of 5-bromo-1-[(2,5-dimethylphenyl)methyl]indole-2,3-dione (CID 3591808) is 5-bromo-1-[(2,5-dimethylphenyl)methyl]indole-2,3-dione.
What is the SMILES notation for 5-bromo-1-[(2,5-dimethylphenyl)methyl]indole-2,3-dione?
The canonical SMILES for 5-bromo-1-[(2,5-dimethylphenyl)methyl]indole-2,3-dione is Cc1ccc(C)c(CN2C(=O)C(=O)c3cc(Br)ccc32)c1.
What is the InChIKey of 5-bromo-1-[(2,5-dimethylphenyl)methyl]indole-2,3-dione?
The InChIKey is ROTOOPAVIONFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO2/c1-10-3-4-11(2)12(7-10)9-19-15-6-5-13(18)8-14(15)16(20)17(19)21/h3-8H,9H2,1-2H3.
What are the key properties of 5-bromo-1-[(2,5-dimethylphenyl)methyl]indole-2,3-dione?
5-bromo-1-[(2,5-dimethylphenyl)methyl]indole-2,3-dione has a molecular weight of 344.21 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[(2,5-dimethylphenyl)methyl]indole-2,3-dione is sourced from PubChem (CID 3591808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).