(3R)-3-[3-(2-hydroxyacetyl)phenyl]-1-(1-methylindol-2-yl)butan-1-one

C21H21NO3 — CID 58417259

IUPAC(3R)-3-[3-(2-hydroxyacetyl)phenyl]-1-(1-methylindol-2-yl)butan-1-one
SMILESC[C@H](CC(=O)c1cc2ccccc2n1C)c1cccc(C(=O)CO)c1
InChIInChI=1S/C21H21NO3/c1-14(15-7-5-8-17(11-15)21(25)13-23)10-20(24)19-12-16-6-3-4-9-18(16)22(19)2/h3-9,11-12,14,23H,10,13H2,1-2H3/t14-/m1/s1
InChIKeyWVGUHDOMWIXTLY-CQSZACIVSA-N
MW335.40 g/mol
LogP3.73
Rot. Bonds6

About (3R)-3-[3-(2-hydroxyacetyl)phenyl]-1-(1-methylindol-2-yl)butan-1-one

(3R)-3-[3-(2-hydroxyacetyl)phenyl]-1-(1-methylindol-2-yl)butan-1-one (PubChem CID 58417259) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is (3R)-3-[3-(2-hydroxyacetyl)phenyl]-1-(1-methylindol-2-yl)butan-1-one.

Molecular Properties

Compound Name(3R)-3-[3-(2-hydroxyacetyl)phenyl]-1-(1-methylindol-2-yl)butan-1-one
PubChem CID58417259
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name(3R)-3-[3-(2-hydroxyacetyl)phenyl]-1-(1-methylindol-2-yl)butan-1-one
SMILESC[C@H](CC(=O)c1cc2ccccc2n1C)c1cccc(C(=O)CO)c1
InChIInChI=1S/C21H21NO3/c1-14(15-7-5-8-17(11-15)21(25)13-23)10-20(24)19-12-16-6-3-4-9-18(16)22(19)2/h3-9,11-12,14,23H,10,13H2,1-2H3/t14-/m1/s1
InChIKeyWVGUHDOMWIXTLY-CQSZACIVSA-N
XLogP3.73
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-(2-hydroxyacetyl)phenyl]-1-(1-methylindol-2-yl)butan-1-one?
The IUPAC name of (3R)-3-[3-(2-hydroxyacetyl)phenyl]-1-(1-methylindol-2-yl)butan-1-one (CID 58417259) is (3R)-3-[3-(2-hydroxyacetyl)phenyl]-1-(1-methylindol-2-yl)butan-1-one.
What is the SMILES notation for (3R)-3-[3-(2-hydroxyacetyl)phenyl]-1-(1-methylindol-2-yl)butan-1-one?
The canonical SMILES for (3R)-3-[3-(2-hydroxyacetyl)phenyl]-1-(1-methylindol-2-yl)butan-1-one is C[C@H](CC(=O)c1cc2ccccc2n1C)c1cccc(C(=O)CO)c1.
What is the InChIKey of (3R)-3-[3-(2-hydroxyacetyl)phenyl]-1-(1-methylindol-2-yl)butan-1-one?
The InChIKey is WVGUHDOMWIXTLY-CQSZACIVSA-N. The full InChI is InChI=1S/C21H21NO3/c1-14(15-7-5-8-17(11-15)21(25)13-23)10-20(24)19-12-16-6-3-4-9-18(16)22(19)2/h3-9,11-12,14,23H,10,13H2,1-2H3/t14-/m1/s1.
What are the key properties of (3R)-3-[3-(2-hydroxyacetyl)phenyl]-1-(1-methylindol-2-yl)butan-1-one?
(3R)-3-[3-(2-hydroxyacetyl)phenyl]-1-(1-methylindol-2-yl)butan-1-one has a molecular weight of 335.40 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-(2-hydroxyacetyl)phenyl]-1-(1-methylindol-2-yl)butan-1-one is sourced from PubChem (CID 58417259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).