(3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydroinden-1-one

C15H11ClO — CID 89287069

IUPAC(3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydroinden-1-one
SMILES[2H]c1c([2H])c([2H])c([C@@H]2CC(=O)c3cc(Cl)ccc32)c([2H])c1[2H]
InChIInChI=1S/C15H11ClO/c16-11-6-7-12-13(9-15(17)14(12)8-11)10-4-2-1-3-5-10/h1-8,13H,9H2/t13-/m0/s1/i1D,2D,3D,4D,5D
InChIKeyRGAOXVRFQQHTQY-URRYIOODSA-N
MW247.74 g/mol
LogP4.06
Rot. Bonds1

About (3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydroinden-1-one

(3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydroinden-1-one (PubChem CID 89287069) has the molecular formula C15H11ClO and a molecular weight of 247.74 g/mol. Its IUPAC name is (3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name(3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydroinden-1-one
PubChem CID89287069
Molecular FormulaC15H11ClO
Molecular Weight247.74 g/mol
Exact Mass247.08
IUPAC Name(3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydroinden-1-one
SMILES[2H]c1c([2H])c([2H])c([C@@H]2CC(=O)c3cc(Cl)ccc32)c([2H])c1[2H]
InChIInChI=1S/C15H11ClO/c16-11-6-7-12-13(9-15(17)14(12)8-11)10-4-2-1-3-5-10/h1-8,13H,9H2/t13-/m0/s1/i1D,2D,3D,4D,5D
InChIKeyRGAOXVRFQQHTQY-URRYIOODSA-N
XLogP4.06
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.74
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydroinden-1-one?
The IUPAC name of (3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydroinden-1-one (CID 89287069) is (3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydroinden-1-one.
What is the SMILES notation for (3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydroinden-1-one?
The canonical SMILES for (3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydroinden-1-one is [2H]c1c([2H])c([2H])c([C@@H]2CC(=O)c3cc(Cl)ccc32)c([2H])c1[2H].
What is the InChIKey of (3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydroinden-1-one?
The InChIKey is RGAOXVRFQQHTQY-URRYIOODSA-N. The full InChI is InChI=1S/C15H11ClO/c16-11-6-7-12-13(9-15(17)14(12)8-11)10-4-2-1-3-5-10/h1-8,13H,9H2/t13-/m0/s1/i1D,2D,3D,4D,5D.
What are the key properties of (3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydroinden-1-one?
(3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydroinden-1-one has a molecular weight of 247.74 g/mol, XLogP of 4.06, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydroinden-1-one is sourced from PubChem (CID 89287069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).