3-amino-4-(5-bromo-1H-indol-3-yl)butan-2-one;ethane

C20H37BrN2O — CID 171065115

IUPAC3-amino-4-(5-bromo-1H-indol-3-yl)butan-2-one;ethane
SMILESCC.CC.CC.CC.CC(=O)C(N)Cc1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C12H13BrN2O.4C2H6/c1-7(16)11(14)4-8-6-15-12-3-2-9(13)5-10(8)12;4*1-2/h2-3,5-6,11,15H,4,14H2,1H3;4*1-2H3
InChIKeyCGDJBBVZGCMOHS-UHFFFAOYSA-N
MW401.43 g/mol
LogP6.49
Rot. Bonds3

About 3-amino-4-(5-bromo-1H-indol-3-yl)butan-2-one;ethane

3-amino-4-(5-bromo-1H-indol-3-yl)butan-2-one;ethane (PubChem CID 171065115) has the molecular formula C20H37BrN2O and a molecular weight of 401.43 g/mol. Its IUPAC name is 3-amino-4-(5-bromo-1H-indol-3-yl)butan-2-one;ethane.

Molecular Properties

Compound Name3-amino-4-(5-bromo-1H-indol-3-yl)butan-2-one;ethane
PubChem CID171065115
Molecular FormulaC20H37BrN2O
Molecular Weight401.43 g/mol
Exact Mass400.21
IUPAC Name3-amino-4-(5-bromo-1H-indol-3-yl)butan-2-one;ethane
SMILESCC.CC.CC.CC.CC(=O)C(N)Cc1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C12H13BrN2O.4C2H6/c1-7(16)11(14)4-8-6-15-12-3-2-9(13)5-10(8)12;4*1-2/h2-3,5-6,11,15H,4,14H2,1H3;4*1-2H3
InChIKeyCGDJBBVZGCMOHS-UHFFFAOYSA-N
XLogP6.49
TPSA58.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.43
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 175064494
2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;2-amino-3-(6-fluoro-1H-indol-3-yl)propanoic acid
CID 68979143
2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;ethane
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3-(5-bromo-1H-indol-3-yl)-2-methylpropanoic acid
CID 58572126
(2S)-2-amino-3-(5-bromo-1H-indol-3-yl)propan-1-ol
CID 121221172
2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;hydrate
CID 18530245
(2S)-2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;hydrochloride
CID 21122035
acetic acid;3-(5-acetyloxy-1H-indol-3-yl)-2-aminopropanoic acid
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3-(2-amino-2-carboxyethyl)-1H-indole-5-carboxylic acid
CID 22669189
2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;methane;2-methylpropane
CID 164563516
(2S)-2-amino-3-[5-(4-methylphenyl)-1H-indol-3-yl]propanoic acid
CID 25111495
(2S)-2-amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(5-bromo-1H-indol-3-yl)butan-2-one;ethane?
The IUPAC name of 3-amino-4-(5-bromo-1H-indol-3-yl)butan-2-one;ethane (CID 171065115) is 3-amino-4-(5-bromo-1H-indol-3-yl)butan-2-one;ethane.
What is the SMILES notation for 3-amino-4-(5-bromo-1H-indol-3-yl)butan-2-one;ethane?
The canonical SMILES for 3-amino-4-(5-bromo-1H-indol-3-yl)butan-2-one;ethane is CC.CC.CC.CC.CC(=O)C(N)Cc1c[nH]c2ccc(Br)cc12.
What is the InChIKey of 3-amino-4-(5-bromo-1H-indol-3-yl)butan-2-one;ethane?
The InChIKey is CGDJBBVZGCMOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O.4C2H6/c1-7(16)11(14)4-8-6-15-12-3-2-9(13)5-10(8)12;4*1-2/h2-3,5-6,11,15H,4,14H2,1H3;4*1-2H3.
What are the key properties of 3-amino-4-(5-bromo-1H-indol-3-yl)butan-2-one;ethane?
3-amino-4-(5-bromo-1H-indol-3-yl)butan-2-one;ethane has a molecular weight of 401.43 g/mol, XLogP of 6.49, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(5-bromo-1H-indol-3-yl)butan-2-one;ethane is sourced from PubChem (CID 171065115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).