(2S)-2-hydroxy-5-methyl-1-(1-methylindol-3-yl)hexan-3-one

C16H21NO2 — CID 154573734

IUPAC(2S)-2-hydroxy-5-methyl-1-(1-methylindol-3-yl)hexan-3-one
SMILESCC(C)CC(=O)[C@@H](O)Cc1cn(C)c2ccccc12
InChIInChI=1S/C16H21NO2/c1-11(2)8-15(18)16(19)9-12-10-17(3)14-7-5-4-6-13(12)14/h4-7,10-11,16,19H,8-9H2,1-3H3/t16-/m0/s1
InChIKeyGFGRQGHHOQUWSD-INIZCTEOSA-N
MW259.35 g/mol
LogP2.70
Rot. Bonds5

About (2S)-2-hydroxy-5-methyl-1-(1-methylindol-3-yl)hexan-3-one

(2S)-2-hydroxy-5-methyl-1-(1-methylindol-3-yl)hexan-3-one (PubChem CID 154573734) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is (2S)-2-hydroxy-5-methyl-1-(1-methylindol-3-yl)hexan-3-one.

Molecular Properties

Compound Name(2S)-2-hydroxy-5-methyl-1-(1-methylindol-3-yl)hexan-3-one
PubChem CID154573734
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name(2S)-2-hydroxy-5-methyl-1-(1-methylindol-3-yl)hexan-3-one
SMILESCC(C)CC(=O)[C@@H](O)Cc1cn(C)c2ccccc12
InChIInChI=1S/C16H21NO2/c1-11(2)8-15(18)16(19)9-12-10-17(3)14-7-5-4-6-13(12)14/h4-7,10-11,16,19H,8-9H2,1-3H3/t16-/m0/s1
InChIKeyGFGRQGHHOQUWSD-INIZCTEOSA-N
XLogP2.70
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-N-[4-[[2-(1-methylindol-3-yl)acetyl]amino]phenyl]butanamide
CID 47078833
3-amino-4-(1-methylindol-3-yl)butanoic acid
CID 53487335
methyl 2-formyl-3-(1-methylindol-3-yl)propanoate
CID 123858693
2-amino-3-(1-methylindol-3-yl)propanoic acid;hydrochloride
CID 134497135
propan-2-yl 2-amino-3-(1-methylindol-3-yl)propanoate
CID 146400957
(4S)-4-(methylamino)-5-(1-methylindol-3-yl)pentan-2-one
CID 135189876
(2R)-2-(methylamino)-3-(1-methylindol-3-yl)propanoic acid
CID 71052009
(2R)-2-(chloroamino)-3-(1-methylindol-3-yl)propanoic acid
CID 155104980
2-(1-methylindol-3-yl)-N-propan-2-ylacetamide
CID 13010552
N-[1-(1-methylindol-3-yl)propan-2-yl]formamide
CID 166490360
3-methyl-5-(1-methylindol-3-yl)pentan-2-one
CID 58492260
(2R)-2-acetamido-3-(1-methylindol-3-yl)propanoic acid
CID 95466654

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-5-methyl-1-(1-methylindol-3-yl)hexan-3-one?
The IUPAC name of (2S)-2-hydroxy-5-methyl-1-(1-methylindol-3-yl)hexan-3-one (CID 154573734) is (2S)-2-hydroxy-5-methyl-1-(1-methylindol-3-yl)hexan-3-one.
What is the SMILES notation for (2S)-2-hydroxy-5-methyl-1-(1-methylindol-3-yl)hexan-3-one?
The canonical SMILES for (2S)-2-hydroxy-5-methyl-1-(1-methylindol-3-yl)hexan-3-one is CC(C)CC(=O)[C@@H](O)Cc1cn(C)c2ccccc12.
What is the InChIKey of (2S)-2-hydroxy-5-methyl-1-(1-methylindol-3-yl)hexan-3-one?
The InChIKey is GFGRQGHHOQUWSD-INIZCTEOSA-N. The full InChI is InChI=1S/C16H21NO2/c1-11(2)8-15(18)16(19)9-12-10-17(3)14-7-5-4-6-13(12)14/h4-7,10-11,16,19H,8-9H2,1-3H3/t16-/m0/s1.
What are the key properties of (2S)-2-hydroxy-5-methyl-1-(1-methylindol-3-yl)hexan-3-one?
(2S)-2-hydroxy-5-methyl-1-(1-methylindol-3-yl)hexan-3-one has a molecular weight of 259.35 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-5-methyl-1-(1-methylindol-3-yl)hexan-3-one is sourced from PubChem (CID 154573734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).