ethane;4-(5-hydroxy-1H-indol-3-yl)-3-(methylamino)butan-2-one

C17H28N2O2 — CID 145087627

IUPACethane;4-(5-hydroxy-1H-indol-3-yl)-3-(methylamino)butan-2-one
SMILESCC.CC.CNC(Cc1c[nH]c2ccc(O)cc12)C(C)=O
InChIInChI=1S/C13H16N2O2.2C2H6/c1-8(16)13(14-2)5-9-7-15-12-4-3-10(17)6-11(9)12;2*1-2/h3-4,6-7,13-15,17H,5H2,1-2H3;2*1-2H3
InChIKeyNJMPQAWCXOHSMW-UHFFFAOYSA-N
MW292.42 g/mol
LogP3.65
Rot. Bonds4

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

ethane;4-(5-hydroxy-1H-indol-3-yl)-3-(methylamino)butan-2-one (PubChem CID 145087627) has the molecular formula C17H28N2O2 and a molecular weight of 292.42 g/mol. Its IUPAC name is ethane;4-(5-hydroxy-1H-indol-3-yl)-3-(methylamino)butan-2-one.

Molecular Properties

Compound Nameethane;4-(5-hydroxy-1H-indol-3-yl)-3-(methylamino)butan-2-one
PubChem CID145087627
Molecular FormulaC17H28N2O2
Molecular Weight292.42 g/mol
Exact Mass292.22
IUPAC Nameethane;4-(5-hydroxy-1H-indol-3-yl)-3-(methylamino)butan-2-one
SMILESCC.CC.CNC(Cc1c[nH]c2ccc(O)cc12)C(C)=O
InChIInChI=1S/C13H16N2O2.2C2H6/c1-8(16)13(14-2)5-9-7-15-12-4-3-10(17)6-11(9)12;2*1-2/h3-4,6-7,13-15,17H,5H2,1-2H3;2*1-2H3
InChIKeyNJMPQAWCXOHSMW-UHFFFAOYSA-N
XLogP3.65
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;4-(5-hydroxy-1H-indol-3-yl)-3-(methylamino)butan-2-one
CID 145087532
(3S)-4-(6-hydroxy-1H-indol-3-yl)-3-(methylamino)butan-2-one
CID 176706878
methyl 3-(5-hydroxy-1H-indol-3-yl)-2-(methylamino)propanoate;hydrochloride
CID 69317062
3-(5-hydroxy-1H-indol-3-yl)-N,2-dimethylpropanamide
CID 166672970
2-hydrazinyl-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
CID 11218575
methyl 3-(5-hydroxy-1H-indol-3-yl)-2-methylpropanoate
CID 66819072
3-(2,3-dimethylbut-3-enyl)-1H-indol-5-ol
CID 123400921
methyl 2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoate
CID 14288547
2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;methane;2-methylpropane
CID 164563516
3-[(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol
CID 15949127
(2S)-2-[[(2S)-2-acetamido-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 10216569
methyl (2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 11099560

Frequently Asked Questions

What is the IUPAC name of ethane;4-(5-hydroxy-1H-indol-3-yl)-3-(methylamino)butan-2-one?
The IUPAC name of ethane;4-(5-hydroxy-1H-indol-3-yl)-3-(methylamino)butan-2-one (CID 145087627) is ethane;4-(5-hydroxy-1H-indol-3-yl)-3-(methylamino)butan-2-one.
What is the SMILES notation for ethane;4-(5-hydroxy-1H-indol-3-yl)-3-(methylamino)butan-2-one?
The canonical SMILES for ethane;4-(5-hydroxy-1H-indol-3-yl)-3-(methylamino)butan-2-one is CC.CC.CNC(Cc1c[nH]c2ccc(O)cc12)C(C)=O.
What is the InChIKey of ethane;4-(5-hydroxy-1H-indol-3-yl)-3-(methylamino)butan-2-one?
The InChIKey is NJMPQAWCXOHSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2.2C2H6/c1-8(16)13(14-2)5-9-7-15-12-4-3-10(17)6-11(9)12;2*1-2/h3-4,6-7,13-15,17H,5H2,1-2H3;2*1-2H3.
What are the key properties of ethane;4-(5-hydroxy-1H-indol-3-yl)-3-(methylamino)butan-2-one?
ethane;4-(5-hydroxy-1H-indol-3-yl)-3-(methylamino)butan-2-one has a molecular weight of 292.42 g/mol, XLogP of 3.65, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-(5-hydroxy-1H-indol-3-yl)-3-(methylamino)butan-2-one is sourced from PubChem (CID 145087627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).