1-(3-bromoindol-1-yl)-3,3-dimethylbutan-2-one

C14H16BrNO — CID 55119966

IUPAC1-(3-bromoindol-1-yl)-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)Cn1cc(Br)c2ccccc21
InChIInChI=1S/C14H16BrNO/c1-14(2,3)13(17)9-16-8-11(15)10-6-4-5-7-12(10)16/h4-8H,9H2,1-3H3
InChIKeyBXYVKFFDTCARGU-UHFFFAOYSA-N
MW294.19 g/mol
LogP4.02
Rot. Bonds2

About 1-(3-bromoindol-1-yl)-3,3-dimethylbutan-2-one

1-(3-bromoindol-1-yl)-3,3-dimethylbutan-2-one (PubChem CID 55119966) has the molecular formula C14H16BrNO and a molecular weight of 294.19 g/mol. Its IUPAC name is 1-(3-bromoindol-1-yl)-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-(3-bromoindol-1-yl)-3,3-dimethylbutan-2-one
PubChem CID55119966
Molecular FormulaC14H16BrNO
Molecular Weight294.19 g/mol
Exact Mass293.04
IUPAC Name1-(3-bromoindol-1-yl)-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)Cn1cc(Br)c2ccccc21
InChIInChI=1S/C14H16BrNO/c1-14(2,3)13(17)9-16-8-11(15)10-6-4-5-7-12(10)16/h4-8H,9H2,1-3H3
InChIKeyBXYVKFFDTCARGU-UHFFFAOYSA-N
XLogP4.02
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.19
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromoindol-1-yl)-3-methylbutan-2-one
CID 79395579
1-(3-bromoindol-1-yl)-2-methylpropan-2-ol
CID 101209316
1-(3,3-dimethyl-2-oxobutyl)quinolin-4-one
CID 62024225
tert-butyl 3-(3-bromoindol-1-yl)propanoate
CID 116662687
4-[2-(3-bromoindol-1-yl)ethyl]aniline
CID 62805730
tert-butyl 2-(3-bromoindol-1-yl)propanoate
CID 66338478
methyl 2-[3-(2,2-dimethylpropanoyl)indol-1-yl]acetate
CID 2973654
4-[(3-bromoindol-1-yl)methyl]-3-chlorobenzoic acid
CID 102670056
2-[3-(1,1-diphenylethyl)indol-1-yl]acetic acid
CID 58731253
methyl 3-bromoindole-1-carboxylate
CID 82381716
ethyl 3-bromoindole-1-carboxylate
CID 67446481
3-[(3-bromoindol-1-yl)methyl]thiophene-2-carboxylic acid
CID 63640736

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromoindol-1-yl)-3,3-dimethylbutan-2-one?
The IUPAC name of 1-(3-bromoindol-1-yl)-3,3-dimethylbutan-2-one (CID 55119966) is 1-(3-bromoindol-1-yl)-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-(3-bromoindol-1-yl)-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-(3-bromoindol-1-yl)-3,3-dimethylbutan-2-one is CC(C)(C)C(=O)Cn1cc(Br)c2ccccc21.
What is the InChIKey of 1-(3-bromoindol-1-yl)-3,3-dimethylbutan-2-one?
The InChIKey is BXYVKFFDTCARGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO/c1-14(2,3)13(17)9-16-8-11(15)10-6-4-5-7-12(10)16/h4-8H,9H2,1-3H3.
What are the key properties of 1-(3-bromoindol-1-yl)-3,3-dimethylbutan-2-one?
1-(3-bromoindol-1-yl)-3,3-dimethylbutan-2-one has a molecular weight of 294.19 g/mol, XLogP of 4.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromoindol-1-yl)-3,3-dimethylbutan-2-one is sourced from PubChem (CID 55119966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).