bis((1S,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-ol);6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydroinden-1-one

C45H37Cl3O3 — CID 158723516

IUPACbis((1S,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-ol);6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydroinden-1-one
SMILES[2H]c1c([2H])c([2H])c(C2CC(=O)c3cc(Cl)ccc32)c([2H])c1[2H].[2H]c1c([2H])c([2H])c([C@@H]2C[C@H](O)c3cc(Cl)ccc32)c([2H])c1[2H].[2H]c1c([2H])c([2H])c([C@@H]2C[C@H](O)c3cc(Cl)ccc32)c([2H])c1[2H]
InChIInChI=1S/2C15H13ClO.C15H11ClO/c3*16-11-6-7-12-13(9-15(17)14(12)8-11)10-4-2-1-3-5-10/h2*1-8,13,15,17H,9H2;1-8,13H,9H2/t2*13-,15-;/m00./s1/i3*1D,2D,3D,4D,5D
InChIKeyIKFDJUHRLUASAL-ZZTGYJTGSA-N
MW747.24 g/mol
LogP11.88
Rot. Bonds3

About bis((1S,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-ol);6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydroinden-1-one

bis((1S,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-ol);6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydroinden-1-one (PubChem CID 158723516) has the molecular formula C45H37Cl3O3 and a molecular weight of 747.24 g/mol. Its IUPAC name is bis((1S,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-ol);6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydroinden-1-one.

Molecular Properties

Compound Namebis((1S,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-ol);6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydroinden-1-one
PubChem CID158723516
Molecular FormulaC45H37Cl3O3
Molecular Weight747.24 g/mol
Exact Mass745.27
IUPAC Namebis((1S,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-ol);6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydroinden-1-one
SMILES[2H]c1c([2H])c([2H])c(C2CC(=O)c3cc(Cl)ccc32)c([2H])c1[2H].[2H]c1c([2H])c([2H])c([C@@H]2C[C@H](O)c3cc(Cl)ccc32)c([2H])c1[2H].[2H]c1c([2H])c([2H])c([C@@H]2C[C@H](O)c3cc(Cl)ccc32)c([2H])c1[2H]
InChIInChI=1S/2C15H13ClO.C15H11ClO/c3*16-11-6-7-12-13(9-15(17)14(12)8-11)10-4-2-1-3-5-10/h2*1-8,13,15,17H,9H2;1-8,13H,9H2/t2*13-,15-;/m00./s1/i3*1D,2D,3D,4D,5D
InChIKeyIKFDJUHRLUASAL-ZZTGYJTGSA-N
XLogP11.88
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.24
LogP ≤ 511.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze bis((1S,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-ol);6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydroinden-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydroinden-1-one
CID 89287069
5-chloro-3-phenyl-2,3-dihydro-1H-inden-1-ol
CID 19037265
(1R,3S)-3-(2,4-dichlorophenyl)-2,3-dihydro-1H-inden-1-ol
CID 125481378
5-chloro-3-(4-fluorophenyl)-2,3-dihydroinden-1-one
CID 102058464
(3S)-3-(4-chlorophenyl)-6-(trifluoromethyl)-2,3-dihydroinden-1-one
CID 125481519
(1S,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-ol;1-[(1R,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-yl]-3,3-dideuterio-5,5-dimethylpiperidine;4-[(1R,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-dideuterio-6,6-dimethyl-1-(trideuteriomethyl)piperazine;4-[(1R,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-dideuterio-1,6,6-trimethylpiperazine;1,1-dideuterio-3,3-dimethylcyclohexane
CID 160627408
5-chloro-3-oxo-1,2-dihydroindene-1-carbonitrile
CID 82125634
(3S)-3-(3-chloro-4-fluorophenyl)-2,3-dihydroinden-1-one
CID 129405671
(3S)-5-chloro-3-(2-fluorophenyl)-2,3-dihydroinden-1-one
CID 129390835
(1S,3S)-3-(3-chloro-4-fluorophenyl)-2,3-dihydro-1H-inden-1-ol
CID 131864185
3-(4-chloro-2-methoxyphenyl)-5,6-dimethoxy-2,3-dihydroinden-1-one
CID 134982327
(1S)-7-chloro-4-methyl-1,2,3,4-tetrahydronaphthalen-1-ol
CID 115417859

Frequently Asked Questions

What is the IUPAC name of bis((1S,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-ol);6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydroinden-1-one?
The IUPAC name of bis((1S,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-ol);6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydroinden-1-one (CID 158723516) is bis((1S,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-ol);6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydroinden-1-one.
What is the SMILES notation for bis((1S,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-ol);6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydroinden-1-one?
The canonical SMILES for bis((1S,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-ol);6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydroinden-1-one is [2H]c1c([2H])c([2H])c(C2CC(=O)c3cc(Cl)ccc32)c([2H])c1[2H].[2H]c1c([2H])c([2H])c([C@@H]2C[C@H](O)c3cc(Cl)ccc32)c([2H])c1[2H].[2H]c1c([2H])c([2H])c([C@@H]2C[C@H](O)c3cc(Cl)ccc32)c([2H])c1[2H].
What is the InChIKey of bis((1S,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-ol);6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydroinden-1-one?
The InChIKey is IKFDJUHRLUASAL-ZZTGYJTGSA-N. The full InChI is InChI=1S/2C15H13ClO.C15H11ClO/c3*16-11-6-7-12-13(9-15(17)14(12)8-11)10-4-2-1-3-5-10/h2*1-8,13,15,17H,9H2;1-8,13H,9H2/t2*13-,15-;/m00./s1/i3*1D,2D,3D,4D,5D.
What are the key properties of bis((1S,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-ol);6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydroinden-1-one?
bis((1S,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-ol);6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydroinden-1-one has a molecular weight of 747.24 g/mol, XLogP of 11.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis((1S,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-ol);6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydroinden-1-one is sourced from PubChem (CID 158723516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).