4-bromo-1-[2-(bromomethyl)-3,3-dimethylbutyl]indole-2,3-dione

C15H17Br2NO2 — CID 65014892

IUPAC4-bromo-1-[2-(bromomethyl)-3,3-dimethylbutyl]indole-2,3-dione
SMILESCC(C)(C)C(CBr)CN1C(=O)C(=O)c2c(Br)cccc21
InChIInChI=1S/C15H17Br2NO2/c1-15(2,3)9(7-16)8-18-11-6-4-5-10(17)12(11)13(19)14(18)20/h4-6,9H,7-8H2,1-3H3
InChIKeyYJLMZKMYEAFZGW-UHFFFAOYSA-N
MW403.11 g/mol
LogP4.04
Rot. Bonds3

About 4-bromo-1-[2-(bromomethyl)-3,3-dimethylbutyl]indole-2,3-dione

4-bromo-1-[2-(bromomethyl)-3,3-dimethylbutyl]indole-2,3-dione (PubChem CID 65014892) has the molecular formula C15H17Br2NO2 and a molecular weight of 403.11 g/mol. Its IUPAC name is 4-bromo-1-[2-(bromomethyl)-3,3-dimethylbutyl]indole-2,3-dione.

Molecular Properties

Compound Name4-bromo-1-[2-(bromomethyl)-3,3-dimethylbutyl]indole-2,3-dione
PubChem CID65014892
Molecular FormulaC15H17Br2NO2
Molecular Weight403.11 g/mol
Exact Mass400.96
IUPAC Name4-bromo-1-[2-(bromomethyl)-3,3-dimethylbutyl]indole-2,3-dione
SMILESCC(C)(C)C(CBr)CN1C(=O)C(=O)c2c(Br)cccc21
InChIInChI=1S/C15H17Br2NO2/c1-15(2,3)9(7-16)8-18-11-6-4-5-10(17)12(11)13(19)14(18)20/h4-6,9H,7-8H2,1-3H3
InChIKeyYJLMZKMYEAFZGW-UHFFFAOYSA-N
XLogP4.04
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.11
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-((4-bromophenyl)methyl)-2,3-dihydro-1H-indole-2,3-dione
CID 3008304
5-Bromo-1-methylisatin
CID 16357
1-Benzyl-5-bromoisatin
CID 54357
1-Dodecylindoline-2,3-dione
CID 1897797
1-(2-bromoethyl)-1H-indole-2,3-dione
CID 3542734
5-Bromo-1-(2-methyl-2-propen-1-yl)-1H-indole-2,3-dione
CID 1755771
5-bromo-1-propyl-1H-indole-2,3-dione
CID 1722911
1-Pentyl-1H-indole-2,3-dione
CID 1581092
4-Bromo-5-methylisatin
CID 611204
4-Bromoisatin
CID 4500012
1-ethyl-1H-indole-2,3-dione
CID 316076
5-bromo-1-(2-phenylethyl)-1H-indole-2,3-dione
CID 2265401

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[2-(bromomethyl)-3,3-dimethylbutyl]indole-2,3-dione?
The IUPAC name of 4-bromo-1-[2-(bromomethyl)-3,3-dimethylbutyl]indole-2,3-dione (CID 65014892) is 4-bromo-1-[2-(bromomethyl)-3,3-dimethylbutyl]indole-2,3-dione.
What is the SMILES notation for 4-bromo-1-[2-(bromomethyl)-3,3-dimethylbutyl]indole-2,3-dione?
The canonical SMILES for 4-bromo-1-[2-(bromomethyl)-3,3-dimethylbutyl]indole-2,3-dione is CC(C)(C)C(CBr)CN1C(=O)C(=O)c2c(Br)cccc21.
What is the InChIKey of 4-bromo-1-[2-(bromomethyl)-3,3-dimethylbutyl]indole-2,3-dione?
The InChIKey is YJLMZKMYEAFZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Br2NO2/c1-15(2,3)9(7-16)8-18-11-6-4-5-10(17)12(11)13(19)14(18)20/h4-6,9H,7-8H2,1-3H3.
What are the key properties of 4-bromo-1-[2-(bromomethyl)-3,3-dimethylbutyl]indole-2,3-dione?
4-bromo-1-[2-(bromomethyl)-3,3-dimethylbutyl]indole-2,3-dione has a molecular weight of 403.11 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[2-(bromomethyl)-3,3-dimethylbutyl]indole-2,3-dione is sourced from PubChem (CID 65014892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).