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

C14H13Br2NO2 — CID 65007404

IUPAC5-bromo-1-[[1-(bromomethyl)cyclobutyl]methyl]indole-2,3-dione
SMILESO=C1C(=O)N(CC2(CBr)CCC2)c2ccc(Br)cc21
InChIInChI=1S/C14H13Br2NO2/c15-7-14(4-1-5-14)8-17-11-3-2-9(16)6-10(11)12(18)13(17)19/h2-3,6H,1,4-5,7-8H2
InChIKeyAOJLKTMSVOZBQH-UHFFFAOYSA-N
MW387.07 g/mol
LogP3.54
Rot. Bonds3

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

5-bromo-1-[[1-(bromomethyl)cyclobutyl]methyl]indole-2,3-dione (PubChem CID 65007404) has the molecular formula C14H13Br2NO2 and a molecular weight of 387.07 g/mol. Its IUPAC name is 5-bromo-1-[[1-(bromomethyl)cyclobutyl]methyl]indole-2,3-dione.

Molecular Properties

Compound Name5-bromo-1-[[1-(bromomethyl)cyclobutyl]methyl]indole-2,3-dione
PubChem CID65007404
Molecular FormulaC14H13Br2NO2
Molecular Weight387.07 g/mol
Exact Mass384.93
IUPAC Name5-bromo-1-[[1-(bromomethyl)cyclobutyl]methyl]indole-2,3-dione
SMILESO=C1C(=O)N(CC2(CBr)CCC2)c2ccc(Br)cc21
InChIInChI=1S/C14H13Br2NO2/c15-7-14(4-1-5-14)8-17-11-3-2-9(16)6-10(11)12(18)13(17)19/h2-3,6H,1,4-5,7-8H2
InChIKeyAOJLKTMSVOZBQH-UHFFFAOYSA-N
XLogP3.54
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.07
LogP ≤ 53.54
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

5-bromo-1-[[1-(bromomethyl)cyclobutyl]methyl]-6-fluoroindole-2,3-dione
CID 65007568
1-[[1-(bromomethyl)cyclopentyl]methyl]-5,6-difluoroindole-2,3-dione
CID 80727623
1-[[1-(bromomethyl)cyclopropyl]methyl]-6-fluoroindole-2,3-dione
CID 65008566
5-bromo-1-[5-(5-bromo-2,3-dioxoindol-1-yl)pentyl]indole-2,3-dione
CID 139227607
1-[[1-(bromomethyl)cyclopentyl]methyl]-6,7-dimethylindole-2,3-dione
CID 65001743
5-bromo-1-[(4-methylphenyl)methyl]indole-2,3-dione
CID 3598956
1-[[1-(bromomethyl)cyclobutyl]methyl]-7-fluoro-5-methylindole-2,3-dione
CID 65007464
1-[[1-(bromomethyl)cyclopentyl]methyl]-4-chloroindole-2,3-dione
CID 65001177
3-(5-bromo-2,3-dioxoindol-1-yl)propanamide
CID 43152576
1-[[1-(bromomethyl)cyclobutyl]methyl]-6-fluoro-3,4-dihydroquinolin-2-one
CID 65007723
5-bromo-1-(2-tert-butylsulfonylethyl)indole-2,3-dione
CID 106726034
5-bromo-1-[3-(cyclopropylamino)propyl]indole-2,3-dione
CID 61387405

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[[1-(bromomethyl)cyclobutyl]methyl]indole-2,3-dione?
The IUPAC name of 5-bromo-1-[[1-(bromomethyl)cyclobutyl]methyl]indole-2,3-dione (CID 65007404) is 5-bromo-1-[[1-(bromomethyl)cyclobutyl]methyl]indole-2,3-dione.
What is the SMILES notation for 5-bromo-1-[[1-(bromomethyl)cyclobutyl]methyl]indole-2,3-dione?
The canonical SMILES for 5-bromo-1-[[1-(bromomethyl)cyclobutyl]methyl]indole-2,3-dione is O=C1C(=O)N(CC2(CBr)CCC2)c2ccc(Br)cc21.
What is the InChIKey of 5-bromo-1-[[1-(bromomethyl)cyclobutyl]methyl]indole-2,3-dione?
The InChIKey is AOJLKTMSVOZBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Br2NO2/c15-7-14(4-1-5-14)8-17-11-3-2-9(16)6-10(11)12(18)13(17)19/h2-3,6H,1,4-5,7-8H2.
What are the key properties of 5-bromo-1-[[1-(bromomethyl)cyclobutyl]methyl]indole-2,3-dione?
5-bromo-1-[[1-(bromomethyl)cyclobutyl]methyl]indole-2,3-dione has a molecular weight of 387.07 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[[1-(bromomethyl)cyclobutyl]methyl]indole-2,3-dione is sourced from PubChem (CID 65007404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).