(3S)-4-(6-hydroxy-1H-indol-3-yl)-3-(methylamino)butan-2-one

C13H16N2O2 — CID 176706878

IUPAC(3S)-4-(6-hydroxy-1H-indol-3-yl)-3-(methylamino)butan-2-one
SMILESCN[C@@H](Cc1c[nH]c2cc(O)ccc12)C(C)=O
InChIInChI=1S/C13H16N2O2/c1-8(16)12(14-2)5-9-7-15-13-6-10(17)3-4-11(9)13/h3-4,6-7,12,14-15,17H,5H2,1-2H3/t12-/m0/s1
InChIKeyIEMTZDVILVWIHE-LBPRGKRZSA-N
MW232.28 g/mol
LogP1.59
Rot. Bonds4

About (3S)-4-(6-hydroxy-1H-indol-3-yl)-3-(methylamino)butan-2-one

(3S)-4-(6-hydroxy-1H-indol-3-yl)-3-(methylamino)butan-2-one (PubChem CID 176706878) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is (3S)-4-(6-hydroxy-1H-indol-3-yl)-3-(methylamino)butan-2-one.

Molecular Properties

Compound Name(3S)-4-(6-hydroxy-1H-indol-3-yl)-3-(methylamino)butan-2-one
PubChem CID176706878
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name(3S)-4-(6-hydroxy-1H-indol-3-yl)-3-(methylamino)butan-2-one
SMILESCN[C@@H](Cc1c[nH]c2cc(O)ccc12)C(C)=O
InChIInChI=1S/C13H16N2O2/c1-8(16)12(14-2)5-9-7-15-13-6-10(17)3-4-11(9)13/h3-4,6-7,12,14-15,17H,5H2,1-2H3/t12-/m0/s1
InChIKeyIEMTZDVILVWIHE-LBPRGKRZSA-N
XLogP1.59
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.59
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 145087627
ethane;4-(5-hydroxy-1H-indol-3-yl)-3-(methylamino)butan-2-one
CID 145087532
methyl 3-(5-hydroxy-1H-indol-3-yl)-2-(methylamino)propanoate;hydrochloride
CID 69317062
tert-butyl N-[(2R)-1-(6-hydroxy-1H-indol-3-yl)propan-2-yl]carbamate
CID 166473311
(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 159251038
3-(5-hydroxy-1H-indol-3-yl)-N,2-dimethylpropanamide
CID 166672970
ethane;3-(1H-indol-3-yl)-N-methyl-2-(methylamino)propanamide
CID 144733138
methyl (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoate
CID 10988127
N-[1-(1H-indol-3-yl)-3-oxobutan-2-yl]formamide
CID 123425108
methyl 3-(5-hydroxy-1H-indol-3-yl)-2-methylpropanoate
CID 66819072
2-hydrazinyl-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
CID 11218575
2-acetamido-3-(6-amino-1H-indol-3-yl)propanoic acid
CID 166609016

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(6-hydroxy-1H-indol-3-yl)-3-(methylamino)butan-2-one?
The IUPAC name of (3S)-4-(6-hydroxy-1H-indol-3-yl)-3-(methylamino)butan-2-one (CID 176706878) is (3S)-4-(6-hydroxy-1H-indol-3-yl)-3-(methylamino)butan-2-one.
What is the SMILES notation for (3S)-4-(6-hydroxy-1H-indol-3-yl)-3-(methylamino)butan-2-one?
The canonical SMILES for (3S)-4-(6-hydroxy-1H-indol-3-yl)-3-(methylamino)butan-2-one is CN[C@@H](Cc1c[nH]c2cc(O)ccc12)C(C)=O.
What is the InChIKey of (3S)-4-(6-hydroxy-1H-indol-3-yl)-3-(methylamino)butan-2-one?
The InChIKey is IEMTZDVILVWIHE-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-8(16)12(14-2)5-9-7-15-13-6-10(17)3-4-11(9)13/h3-4,6-7,12,14-15,17H,5H2,1-2H3/t12-/m0/s1.
What are the key properties of (3S)-4-(6-hydroxy-1H-indol-3-yl)-3-(methylamino)butan-2-one?
(3S)-4-(6-hydroxy-1H-indol-3-yl)-3-(methylamino)butan-2-one has a molecular weight of 232.28 g/mol, XLogP of 1.59, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(6-hydroxy-1H-indol-3-yl)-3-(methylamino)butan-2-one is sourced from PubChem (CID 176706878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).