2-amino-1-(5-bromo-1H-indol-3-yl)butan-1-one

C12H13BrN2O — CID 162765729

IUPAC2-amino-1-(5-bromo-1H-indol-3-yl)butan-1-one
SMILESCCC(N)C(=O)c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C12H13BrN2O/c1-2-10(14)12(16)9-6-15-11-4-3-7(13)5-8(9)11/h3-6,10,15H,2,14H2,1H3
InChIKeyNSSVKAPQRHXTPH-UHFFFAOYSA-N
MW281.15 g/mol
LogP2.85
Rot. Bonds3

About 2-amino-1-(5-bromo-1H-indol-3-yl)butan-1-one

2-amino-1-(5-bromo-1H-indol-3-yl)butan-1-one (PubChem CID 162765729) has the molecular formula C12H13BrN2O and a molecular weight of 281.15 g/mol. Its IUPAC name is 2-amino-1-(5-bromo-1H-indol-3-yl)butan-1-one.

Molecular Properties

Compound Name2-amino-1-(5-bromo-1H-indol-3-yl)butan-1-one
PubChem CID162765729
Molecular FormulaC12H13BrN2O
Molecular Weight281.15 g/mol
Exact Mass280.02
IUPAC Name2-amino-1-(5-bromo-1H-indol-3-yl)butan-1-one
SMILESCCC(N)C(=O)c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C12H13BrN2O/c1-2-10(14)12(16)9-6-15-11-4-3-7(13)5-8(9)11/h3-6,10,15H,2,14H2,1H3
InChIKeyNSSVKAPQRHXTPH-UHFFFAOYSA-N
XLogP2.85
TPSA58.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.15
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-bromo-1H-indol-3-yl)-2-propylpentan-1-one
CID 82985397
1-(5-bromo-1H-indol-3-yl)-2-(ethylamino)propan-1-one
CID 162765701
1,2-bis(5-bromo-1H-indol-3-yl)ethane-1,2-dione
CID 69439956
5-bromo-1H-indole-3-carbohydrazide
CID 156904296
3-amino-4-(5-bromo-1H-indol-3-yl)butan-2-one;ethane
CID 171065115
5-bromo-N-methyl-1H-indole-3-carboxamide
CID 142746507
(1R)-1-(5-bromo-1H-indol-3-yl)propan-1-amine
CID 79015819
5-bromo-N,N-dimethyl-1H-indole-3-carboxamide
CID 22934720
1-(5-bromo-1H-indol-3-yl)-2-(methylamino)ethanone;ethane
CID 162765516
1-(6-bromo-1H-indol-3-yl)-2-(methylamino)butan-1-one
CID 162765726
2,2-dibromo-1-(6-bromo-1H-indol-3-yl)ethanone
CID 135045023
methyl 2-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]oxypropanoate
CID 10760570

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(5-bromo-1H-indol-3-yl)butan-1-one?
The IUPAC name of 2-amino-1-(5-bromo-1H-indol-3-yl)butan-1-one (CID 162765729) is 2-amino-1-(5-bromo-1H-indol-3-yl)butan-1-one.
What is the SMILES notation for 2-amino-1-(5-bromo-1H-indol-3-yl)butan-1-one?
The canonical SMILES for 2-amino-1-(5-bromo-1H-indol-3-yl)butan-1-one is CCC(N)C(=O)c1c[nH]c2ccc(Br)cc12.
What is the InChIKey of 2-amino-1-(5-bromo-1H-indol-3-yl)butan-1-one?
The InChIKey is NSSVKAPQRHXTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O/c1-2-10(14)12(16)9-6-15-11-4-3-7(13)5-8(9)11/h3-6,10,15H,2,14H2,1H3.
What are the key properties of 2-amino-1-(5-bromo-1H-indol-3-yl)butan-1-one?
2-amino-1-(5-bromo-1H-indol-3-yl)butan-1-one has a molecular weight of 281.15 g/mol, XLogP of 2.85, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(5-bromo-1H-indol-3-yl)butan-1-one is sourced from PubChem (CID 162765729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).