(2S,2'S)-6-bromo-2'-ethylspiro[3H-indene-2,4'-cyclohexane]-1,1'-dione

C16H17BrO2 — CID 121276859

IUPAC(2S,2'S)-6-bromo-2'-ethylspiro[3H-indene-2,4'-cyclohexane]-1,1'-dione
SMILESCC[C@H]1C[C@@]2(CCC1=O)Cc1ccc(Br)cc1C2=O
InChIInChI=1S/C16H17BrO2/c1-2-10-8-16(6-5-14(10)18)9-11-3-4-12(17)7-13(11)15(16)19/h3-4,7,10H,2,5-6,8-9H2,1H3/t10-,16-/m0/s1
InChIKeyORCNUJHRIHAOIE-QFYYESIMSA-N
MW321.21 g/mol
LogP3.95
Rot. Bonds1

About (2S,2'S)-6-bromo-2'-ethylspiro[3H-indene-2,4'-cyclohexane]-1,1'-dione

(2S,2'S)-6-bromo-2'-ethylspiro[3H-indene-2,4'-cyclohexane]-1,1'-dione (PubChem CID 121276859) has the molecular formula C16H17BrO2 and a molecular weight of 321.21 g/mol. Its IUPAC name is (2S,2'S)-6-bromo-2'-ethylspiro[3H-indene-2,4'-cyclohexane]-1,1'-dione.

Molecular Properties

Compound Name(2S,2'S)-6-bromo-2'-ethylspiro[3H-indene-2,4'-cyclohexane]-1,1'-dione
PubChem CID121276859
Molecular FormulaC16H17BrO2
Molecular Weight321.21 g/mol
Exact Mass320.04
IUPAC Name(2S,2'S)-6-bromo-2'-ethylspiro[3H-indene-2,4'-cyclohexane]-1,1'-dione
SMILESCC[C@H]1C[C@@]2(CCC1=O)Cc1ccc(Br)cc1C2=O
InChIInChI=1S/C16H17BrO2/c1-2-10-8-16(6-5-14(10)18)9-11-3-4-12(17)7-13(11)15(16)19/h3-4,7,10H,2,5-6,8-9H2,1H3/t10-,16-/m0/s1
InChIKeyORCNUJHRIHAOIE-QFYYESIMSA-N
XLogP3.95
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.21
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (2S,2'S)-6-bromo-2'-ethylspiro[3H-indene-2,4'-cyclohexane]-1,1'-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,2'S)-6-bromo-2'-ethylspiro[3H-indene-2,4'-cyclohexane]-1,1'-dione?
The IUPAC name of (2S,2'S)-6-bromo-2'-ethylspiro[3H-indene-2,4'-cyclohexane]-1,1'-dione (CID 121276859) is (2S,2'S)-6-bromo-2'-ethylspiro[3H-indene-2,4'-cyclohexane]-1,1'-dione.
What is the SMILES notation for (2S,2'S)-6-bromo-2'-ethylspiro[3H-indene-2,4'-cyclohexane]-1,1'-dione?
The canonical SMILES for (2S,2'S)-6-bromo-2'-ethylspiro[3H-indene-2,4'-cyclohexane]-1,1'-dione is CC[C@H]1C[C@@]2(CCC1=O)Cc1ccc(Br)cc1C2=O.
What is the InChIKey of (2S,2'S)-6-bromo-2'-ethylspiro[3H-indene-2,4'-cyclohexane]-1,1'-dione?
The InChIKey is ORCNUJHRIHAOIE-QFYYESIMSA-N. The full InChI is InChI=1S/C16H17BrO2/c1-2-10-8-16(6-5-14(10)18)9-11-3-4-12(17)7-13(11)15(16)19/h3-4,7,10H,2,5-6,8-9H2,1H3/t10-,16-/m0/s1.
What are the key properties of (2S,2'S)-6-bromo-2'-ethylspiro[3H-indene-2,4'-cyclohexane]-1,1'-dione?
(2S,2'S)-6-bromo-2'-ethylspiro[3H-indene-2,4'-cyclohexane]-1,1'-dione has a molecular weight of 321.21 g/mol, XLogP of 3.95, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,2'S)-6-bromo-2'-ethylspiro[3H-indene-2,4'-cyclohexane]-1,1'-dione is sourced from PubChem (CID 121276859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).