(2S)-2-hydroxy-1-(1H-indol-3-yl)-4-methylhexan-3-one

C15H19NO2 — CID 177454435

IUPAC(2S)-2-hydroxy-1-(1H-indol-3-yl)-4-methylhexan-3-one
SMILESCCC(C)C(=O)[C@@H](O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C15H19NO2/c1-3-10(2)15(18)14(17)8-11-9-16-13-7-5-4-6-12(11)13/h4-7,9-10,14,16-17H,3,8H2,1-2H3/t10?,14-/m0/s1
InChIKeyGRVFODKSPHRUNC-SBNLOKMTSA-N
MW245.32 g/mol
LogP2.69
Rot. Bonds5

About (2S)-2-hydroxy-1-(1H-indol-3-yl)-4-methylhexan-3-one

(2S)-2-hydroxy-1-(1H-indol-3-yl)-4-methylhexan-3-one (PubChem CID 177454435) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is (2S)-2-hydroxy-1-(1H-indol-3-yl)-4-methylhexan-3-one.

Molecular Properties

Compound Name(2S)-2-hydroxy-1-(1H-indol-3-yl)-4-methylhexan-3-one
PubChem CID177454435
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name(2S)-2-hydroxy-1-(1H-indol-3-yl)-4-methylhexan-3-one
SMILESCCC(C)C(=O)[C@@H](O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C15H19NO2/c1-3-10(2)15(18)14(17)8-11-9-16-13-7-5-4-6-12(11)13/h4-7,9-10,14,16-17H,3,8H2,1-2H3/t10?,14-/m0/s1
InChIKeyGRVFODKSPHRUNC-SBNLOKMTSA-N
XLogP2.69
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-hydroxy-3-(1H-indol-3-yl)propanoate
CID 6920148
ethyl (2S)-3-(1H-indol-3-yl)-2-methylpropanoate
CID 170617475
(2S)-2-(1H-indol-3-ylmethyl)butanamide
CID 155450153
2-(1H-indol-3-yl)ethane-1,1-diol
CID 21400411
1-(1H-indol-3-yl)butan-2-ylazanium acetate
CID 26411
ethane;methyl 3-(1H-indol-3-yl)-2-methylpropanoate
CID 169189360
(2S)-2-hydroxy-3-(1H-indol-3-yl)-N-methoxy-N-methylpropanamide
CID 16719604
1-(1H-indol-3-yl)-4-methyl-2-(1-sulfanylethylamino)pentan-3-one
CID 130440952
(2S)-2-(ethylamino)-3-(1H-indol-3-yl)propanethioic S-acid
CID 175924820
(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 159251038
1-(1H-indol-3-yl)butan-2-amine
CID 8367
N-[1-(1H-indol-3-yl)propan-2-yl]butanamide
CID 5022905

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-1-(1H-indol-3-yl)-4-methylhexan-3-one?
The IUPAC name of (2S)-2-hydroxy-1-(1H-indol-3-yl)-4-methylhexan-3-one (CID 177454435) is (2S)-2-hydroxy-1-(1H-indol-3-yl)-4-methylhexan-3-one.
What is the SMILES notation for (2S)-2-hydroxy-1-(1H-indol-3-yl)-4-methylhexan-3-one?
The canonical SMILES for (2S)-2-hydroxy-1-(1H-indol-3-yl)-4-methylhexan-3-one is CCC(C)C(=O)[C@@H](O)Cc1c[nH]c2ccccc12.
What is the InChIKey of (2S)-2-hydroxy-1-(1H-indol-3-yl)-4-methylhexan-3-one?
The InChIKey is GRVFODKSPHRUNC-SBNLOKMTSA-N. The full InChI is InChI=1S/C15H19NO2/c1-3-10(2)15(18)14(17)8-11-9-16-13-7-5-4-6-12(11)13/h4-7,9-10,14,16-17H,3,8H2,1-2H3/t10?,14-/m0/s1.
What are the key properties of (2S)-2-hydroxy-1-(1H-indol-3-yl)-4-methylhexan-3-one?
(2S)-2-hydroxy-1-(1H-indol-3-yl)-4-methylhexan-3-one has a molecular weight of 245.32 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-1-(1H-indol-3-yl)-4-methylhexan-3-one is sourced from PubChem (CID 177454435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).