1-(1H-indol-3-yl)-2-(methylamino)butan-1-one

C13H16N2O — CID 82284949

IUPAC1-(1H-indol-3-yl)-2-(methylamino)butan-1-one
SMILESCCC(NC)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C13H16N2O/c1-3-11(14-2)13(16)10-8-15-12-7-5-4-6-9(10)12/h4-8,11,14-15H,3H2,1-2H3
InChIKeyFCQQCNDSPOTLLG-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.35
Rot. Bonds4

About 1-(1H-indol-3-yl)-2-(methylamino)butan-1-one

1-(1H-indol-3-yl)-2-(methylamino)butan-1-one (PubChem CID 82284949) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 1-(1H-indol-3-yl)-2-(methylamino)butan-1-one.

Molecular Properties

Compound Name1-(1H-indol-3-yl)-2-(methylamino)butan-1-one
PubChem CID82284949
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name1-(1H-indol-3-yl)-2-(methylamino)butan-1-one
SMILESCCC(NC)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C13H16N2O/c1-3-11(14-2)13(16)10-8-15-12-7-5-4-6-9(10)12/h4-8,11,14-15H,3H2,1-2H3
InChIKeyFCQQCNDSPOTLLG-UHFFFAOYSA-N
XLogP2.35
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(6-bromo-1H-indol-3-yl)-2-(methylamino)butan-1-one
CID 162765726
1-(5,6-dimethyl-1H-indol-3-yl)-2-(methylamino)butan-1-one
CID 170210989
N-butan-2-yl-1H-indole-3-carboxamide
CID 43399203
N-[(2R)-butan-2-yl]-2-(1H-indol-3-yl)-2-oxoacetamide
CID 7117283
N-(2-methylbutyl)-1H-indole-3-carboxamide
CID 62694409
2-amino-2-hydroxy-1-(1H-indol-3-yl)ethanone
CID 147638405
(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 159251038
(2S,3R)-N-hydroxy-N'-[(2S)-1-(1H-indol-3-yl)-1-oxobutan-2-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide
CID 59117554
(2R)-1-(1H-indol-3-yl)-2-[[(2S)-2-(4-methylphenyl)butyl]amino]-2-phenylethanone
CID 159861314
2-(methylamino)-1-(1-methylindol-3-yl)butan-1-one
CID 82288926
2-[[(2R)-2-(4-chlorophenyl)butyl]amino]-1-(1H-indol-3-yl)-2-phenylethanone
CID 139422950
(2R)-1-(1H-indol-3-yl)-2-(2-methoxyethylamino)-2-phenylethanone
CID 9356665

Frequently Asked Questions

What is the IUPAC name of 1-(1H-indol-3-yl)-2-(methylamino)butan-1-one?
The IUPAC name of 1-(1H-indol-3-yl)-2-(methylamino)butan-1-one (CID 82284949) is 1-(1H-indol-3-yl)-2-(methylamino)butan-1-one.
What is the SMILES notation for 1-(1H-indol-3-yl)-2-(methylamino)butan-1-one?
The canonical SMILES for 1-(1H-indol-3-yl)-2-(methylamino)butan-1-one is CCC(NC)C(=O)c1c[nH]c2ccccc12.
What is the InChIKey of 1-(1H-indol-3-yl)-2-(methylamino)butan-1-one?
The InChIKey is FCQQCNDSPOTLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-3-11(14-2)13(16)10-8-15-12-7-5-4-6-9(10)12/h4-8,11,14-15H,3H2,1-2H3.
What are the key properties of 1-(1H-indol-3-yl)-2-(methylamino)butan-1-one?
1-(1H-indol-3-yl)-2-(methylamino)butan-1-one has a molecular weight of 216.28 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indol-3-yl)-2-(methylamino)butan-1-one is sourced from PubChem (CID 82284949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).