7-bromo-1-(2-methylidenebutyl)indole-2,3-dione

C13H12BrNO2 — CID 66046443

IUPAC7-bromo-1-(2-methylidenebutyl)indole-2,3-dione
SMILESC=C(CC)CN1C(=O)C(=O)c2cccc(Br)c21
InChIInChI=1S/C13H12BrNO2/c1-3-8(2)7-15-11-9(12(16)13(15)17)5-4-6-10(11)14/h4-6H,2-3,7H2,1H3
InChIKeyQNSUSWYNUHHYHS-UHFFFAOYSA-N
MW294.15 g/mol
LogP2.94
Rot. Bonds3

About 7-bromo-1-(2-methylidenebutyl)indole-2,3-dione

7-bromo-1-(2-methylidenebutyl)indole-2,3-dione (PubChem CID 66046443) has the molecular formula C13H12BrNO2 and a molecular weight of 294.15 g/mol. Its IUPAC name is 7-bromo-1-(2-methylidenebutyl)indole-2,3-dione.

Molecular Properties

Compound Name7-bromo-1-(2-methylidenebutyl)indole-2,3-dione
PubChem CID66046443
Molecular FormulaC13H12BrNO2
Molecular Weight294.15 g/mol
Exact Mass293.01
IUPAC Name7-bromo-1-(2-methylidenebutyl)indole-2,3-dione
SMILESC=C(CC)CN1C(=O)C(=O)c2cccc(Br)c21
InChIInChI=1S/C13H12BrNO2/c1-3-8(2)7-15-11-9(12(16)13(15)17)5-4-6-10(11)14/h4-6H,2-3,7H2,1H3
InChIKeyQNSUSWYNUHHYHS-UHFFFAOYSA-N
XLogP2.94
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.15
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-bromo-1-[2-[(cyclopropylamino)methyl]prop-2-enyl]indole-2,3-dione
CID 103072125
methyl 2-(7-bromo-2,3-dioxoindol-1-yl)acetate
CID 61355610
2-(7-bromo-2,3-dioxoindol-1-yl)-N-ethyl-N-methylacetamide
CID 61356667
7-bromo-1-(2-hydroxyethyl)indole-2,3-dione
CID 61357109
7-bromo-1-pentylindole-2,3-dione
CID 61356330
ethyl 4-(7-bromo-2,3-dioxoindol-1-yl)-3-oxobutanoate
CID 63896840
7-bromo-1-(2,3-dihydroxypropyl)indole-2,3-dione
CID 82850176
7-bromo-1-(2-methoxyethyl)indole-2,3-dione
CID 60726633
7-bromo-1-[2-(methylamino)ethyl]indole-2,3-dione
CID 61387766
7-bromo-1-(2-oxo-2-pyrrolidin-1-ylethyl)indole-2,3-dione
CID 60711537
7-bromo-1-[2-(1-methylpyrrol-3-yl)-2-oxoethyl]indole-2,3-dione
CID 62024759
1-[2-(aminomethyl)prop-2-enyl]-7-fluoroindole-2,3-dione
CID 103072739

Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-(2-methylidenebutyl)indole-2,3-dione?
The IUPAC name of 7-bromo-1-(2-methylidenebutyl)indole-2,3-dione (CID 66046443) is 7-bromo-1-(2-methylidenebutyl)indole-2,3-dione.
What is the SMILES notation for 7-bromo-1-(2-methylidenebutyl)indole-2,3-dione?
The canonical SMILES for 7-bromo-1-(2-methylidenebutyl)indole-2,3-dione is C=C(CC)CN1C(=O)C(=O)c2cccc(Br)c21.
What is the InChIKey of 7-bromo-1-(2-methylidenebutyl)indole-2,3-dione?
The InChIKey is QNSUSWYNUHHYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO2/c1-3-8(2)7-15-11-9(12(16)13(15)17)5-4-6-10(11)14/h4-6H,2-3,7H2,1H3.
What are the key properties of 7-bromo-1-(2-methylidenebutyl)indole-2,3-dione?
7-bromo-1-(2-methylidenebutyl)indole-2,3-dione has a molecular weight of 294.15 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-(2-methylidenebutyl)indole-2,3-dione is sourced from PubChem (CID 66046443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).