3-(2,2-dibromoethenyl)-1,3,7-trimethylindol-2-one

C13H13Br2NO — CID 177474950

IUPAC3-(2,2-dibromoethenyl)-1,3,7-trimethylindol-2-one
SMILESCc1cccc2c1N(C)C(=O)C2(C)C=C(Br)Br
InChIInChI=1S/C13H13Br2NO/c1-8-5-4-6-9-11(8)16(3)12(17)13(9,2)7-10(14)15/h4-7H,1-3H3
InChIKeyXBWBSJWATNDTMA-UHFFFAOYSA-N
MW359.06 g/mol
LogP3.86
Rot. Bonds1

About 3-(2,2-dibromoethenyl)-1,3,7-trimethylindol-2-one

3-(2,2-dibromoethenyl)-1,3,7-trimethylindol-2-one (PubChem CID 177474950) has the molecular formula C13H13Br2NO and a molecular weight of 359.06 g/mol. Its IUPAC name is 3-(2,2-dibromoethenyl)-1,3,7-trimethylindol-2-one.

Molecular Properties

Compound Name3-(2,2-dibromoethenyl)-1,3,7-trimethylindol-2-one
PubChem CID177474950
Molecular FormulaC13H13Br2NO
Molecular Weight359.06 g/mol
Exact Mass356.94
IUPAC Name3-(2,2-dibromoethenyl)-1,3,7-trimethylindol-2-one
SMILESCc1cccc2c1N(C)C(=O)C2(C)C=C(Br)Br
InChIInChI=1S/C13H13Br2NO/c1-8-5-4-6-9-11(8)16(3)12(17)13(9,2)7-10(14)15/h4-7H,1-3H3
InChIKeyXBWBSJWATNDTMA-UHFFFAOYSA-N
XLogP3.86
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.06
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1',7'-dimethylspiro[cyclopropane-1,3'-indole]-2'-one
CID 102104060
1',7'-dimethylspiro[1,3-dioxolane-2,3'-indole]-2'-one;ethane
CID 145125110
1,3,7-trimethyl-3-[(4-methylphenyl)sulfonylmethyl]indol-2-one
CID 71814638
(3R)-1-butyl-3-hydroxy-7-methyl-3-(2-oxopropyl)indol-2-one
CID 41254776
1-butyl-4,4,8-trimethyl-3H-quinolin-2-one
CID 90705509
3-hydroxy-7-methyl-1-nonyl-3-(2-oxopropyl)indol-2-one
CID 18888313
9,10-dimethyl-5H-phenazin-1-ol
CID 141446467
3,3,7-trimethyl-1-[(E)-pent-2-enoxy]indol-2-one
CID 142655171
CID 177402644
CID 177402644
1,2,2,8-tetramethyl-3H-quinolin-4-one
CID 54046594
1,5,6,10-tetramethylphenazine
CID 20660475
2-(1-benzyl-3,7-dimethyl-2-oxoindol-3-yl)acetic acid
CID 175312134

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dibromoethenyl)-1,3,7-trimethylindol-2-one?
The IUPAC name of 3-(2,2-dibromoethenyl)-1,3,7-trimethylindol-2-one (CID 177474950) is 3-(2,2-dibromoethenyl)-1,3,7-trimethylindol-2-one.
What is the SMILES notation for 3-(2,2-dibromoethenyl)-1,3,7-trimethylindol-2-one?
The canonical SMILES for 3-(2,2-dibromoethenyl)-1,3,7-trimethylindol-2-one is Cc1cccc2c1N(C)C(=O)C2(C)C=C(Br)Br.
What is the InChIKey of 3-(2,2-dibromoethenyl)-1,3,7-trimethylindol-2-one?
The InChIKey is XBWBSJWATNDTMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Br2NO/c1-8-5-4-6-9-11(8)16(3)12(17)13(9,2)7-10(14)15/h4-7H,1-3H3.
What are the key properties of 3-(2,2-dibromoethenyl)-1,3,7-trimethylindol-2-one?
3-(2,2-dibromoethenyl)-1,3,7-trimethylindol-2-one has a molecular weight of 359.06 g/mol, XLogP of 3.86, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dibromoethenyl)-1,3,7-trimethylindol-2-one is sourced from PubChem (CID 177474950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).