1-[2-(bromomethyl)butyl]-4-chloro-7-fluoroindole-2,3-dione

C13H12BrClFNO2 — CID 64995254

IUPAC1-[2-(bromomethyl)butyl]-4-chloro-7-fluoroindole-2,3-dione
SMILESCCC(CBr)CN1C(=O)C(=O)c2c(Cl)ccc(F)c21
InChIInChI=1S/C13H12BrClFNO2/c1-2-7(5-14)6-17-11-9(16)4-3-8(15)10(11)12(18)13(17)19/h3-4,7H,2,5-6H2,1H3
InChIKeyMRDIZYWZTLKDJH-UHFFFAOYSA-N
MW348.60 g/mol
LogP3.43
Rot. Bonds4

About 1-[2-(bromomethyl)butyl]-4-chloro-7-fluoroindole-2,3-dione

1-[2-(bromomethyl)butyl]-4-chloro-7-fluoroindole-2,3-dione (PubChem CID 64995254) has the molecular formula C13H12BrClFNO2 and a molecular weight of 348.60 g/mol. Its IUPAC name is 1-[2-(bromomethyl)butyl]-4-chloro-7-fluoroindole-2,3-dione.

Molecular Properties

Compound Name1-[2-(bromomethyl)butyl]-4-chloro-7-fluoroindole-2,3-dione
PubChem CID64995254
Molecular FormulaC13H12BrClFNO2
Molecular Weight348.60 g/mol
Exact Mass346.97
IUPAC Name1-[2-(bromomethyl)butyl]-4-chloro-7-fluoroindole-2,3-dione
SMILESCCC(CBr)CN1C(=O)C(=O)c2c(Cl)ccc(F)c21
InChIInChI=1S/C13H12BrClFNO2/c1-2-7(5-14)6-17-11-9(16)4-3-8(15)10(11)12(18)13(17)19/h3-4,7H,2,5-6H2,1H3
InChIKeyMRDIZYWZTLKDJH-UHFFFAOYSA-N
XLogP3.43
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.60
LogP ≤ 53.43
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

4-chloro-7-fluoro-1-(2-methylpropyl)indole-2,3-dione
CID 61359084
4-chloro-1-(2,3-dihydroxypropyl)-7-fluoroindole-2,3-dione
CID 82851176
1-butyl-4-chloro-7-fluoroindole-2,3-dione
CID 61358887
N-butan-2-yl-2-(4-chloro-7-fluoro-2,3-dioxoindol-1-yl)acetamide
CID 61360256
1-[2-(bromomethyl)-3,3-dimethylbutyl]-4,7-difluoroindole-2,3-dione
CID 83206433
1-[[1-(bromomethyl)cyclopropyl]methyl]-4-chloro-7-fluoroindole-2,3-dione
CID 65008149
3-(4-chloro-7-fluoro-2,3-dioxoindol-1-yl)-2,2-dimethylpropanoic acid
CID 79629370
1-(2-butoxyethyl)-4-chloro-7-fluoroindole-2,3-dione
CID 61483159
7-bromo-1-[2-(bromomethyl)butyl]-5-fluoroindole-2,3-dione
CID 64994842
1-(2-ethylbutyl)-7-fluoroindole-2,3-dione
CID 58101394
4-chloro-7-fluoro-1-(2-pyrrolidin-1-ylethyl)indole-2,3-dione
CID 61358305
methyl 4-(4-chloro-7-fluoro-2,3-dioxoindol-1-yl)-2-methylbut-2-enoate
CID 77074373

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)butyl]-4-chloro-7-fluoroindole-2,3-dione?
The IUPAC name of 1-[2-(bromomethyl)butyl]-4-chloro-7-fluoroindole-2,3-dione (CID 64995254) is 1-[2-(bromomethyl)butyl]-4-chloro-7-fluoroindole-2,3-dione.
What is the SMILES notation for 1-[2-(bromomethyl)butyl]-4-chloro-7-fluoroindole-2,3-dione?
The canonical SMILES for 1-[2-(bromomethyl)butyl]-4-chloro-7-fluoroindole-2,3-dione is CCC(CBr)CN1C(=O)C(=O)c2c(Cl)ccc(F)c21.
What is the InChIKey of 1-[2-(bromomethyl)butyl]-4-chloro-7-fluoroindole-2,3-dione?
The InChIKey is MRDIZYWZTLKDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClFNO2/c1-2-7(5-14)6-17-11-9(16)4-3-8(15)10(11)12(18)13(17)19/h3-4,7H,2,5-6H2,1H3.
What are the key properties of 1-[2-(bromomethyl)butyl]-4-chloro-7-fluoroindole-2,3-dione?
1-[2-(bromomethyl)butyl]-4-chloro-7-fluoroindole-2,3-dione has a molecular weight of 348.60 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)butyl]-4-chloro-7-fluoroindole-2,3-dione is sourced from PubChem (CID 64995254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).