(4S,5R,6S)-6'-chloro-6-(3-chlorophenyl)-4-methoxy-1'-(2-trimethylsilylethoxymethyl)spiro[azepane-5,3'-indole]-2,2'-dione

C26H32Cl2N2O4Si — CID 68903416

IUPAC(4S,5R,6S)-6'-chloro-6-(3-chlorophenyl)-4-methoxy-1'-(2-trimethylsilylethoxymethyl)spiro[azepane-5,3'-indole]-2,2'-dione
SMILESCO[C@H]1CC(=O)NC[C@@H](c2cccc(Cl)c2)[C@]12C(=O)N(COCC[Si](C)(C)C)c1cc(Cl)ccc12
InChIInChI=1S/C26H32Cl2N2O4Si/c1-33-23-14-24(31)29-15-21(17-6-5-7-18(27)12-17)26(23)20-9-8-19(28)13-22(20)30(25(26)32)16-34-10-11-35(2,3)4/h5-9,12-13,21,23H,10-11,14-16H2,1-4H3,(H,29,31)/t21-,23-,26-/m0/s1
InChIKeyPSHMVSKRVAOPCQ-KJOQGJGQSA-N
MW535.54 g/mol
LogP5.21
Rot. Bonds7

About (4S,5R,6S)-6'-chloro-6-(3-chlorophenyl)-4-methoxy-1'-(2-trimethylsilylethoxymethyl)spiro[azepane-5,3'-indole]-2,2'-dione

(4S,5R,6S)-6'-chloro-6-(3-chlorophenyl)-4-methoxy-1'-(2-trimethylsilylethoxymethyl)spiro[azepane-5,3'-indole]-2,2'-dione (PubChem CID 68903416) has the molecular formula C26H32Cl2N2O4Si and a molecular weight of 535.54 g/mol. Its IUPAC name is (4S,5R,6S)-6'-chloro-6-(3-chlorophenyl)-4-methoxy-1'-(2-trimethylsilylethoxymethyl)spiro[azepane-5,3'-indole]-2,2'-dione.

Molecular Properties

Compound Name(4S,5R,6S)-6'-chloro-6-(3-chlorophenyl)-4-methoxy-1'-(2-trimethylsilylethoxymethyl)spiro[azepane-5,3'-indole]-2,2'-dione
PubChem CID68903416
Molecular FormulaC26H32Cl2N2O4Si
Molecular Weight535.54 g/mol
Exact Mass534.15
IUPAC Name(4S,5R,6S)-6'-chloro-6-(3-chlorophenyl)-4-methoxy-1'-(2-trimethylsilylethoxymethyl)spiro[azepane-5,3'-indole]-2,2'-dione
SMILESCO[C@H]1CC(=O)NC[C@@H](c2cccc(Cl)c2)[C@]12C(=O)N(COCC[Si](C)(C)C)c1cc(Cl)ccc12
InChIInChI=1S/C26H32Cl2N2O4Si/c1-33-23-14-24(31)29-15-21(17-6-5-7-18(27)12-17)26(23)20-9-8-19(28)13-22(20)30(25(26)32)16-34-10-11-35(2,3)4/h5-9,12-13,21,23H,10-11,14-16H2,1-4H3,(H,29,31)/t21-,23-,26-/m0/s1
InChIKeyPSHMVSKRVAOPCQ-KJOQGJGQSA-N
XLogP5.21
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.54
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (4S,5R,6S)-6'-chloro-6-(3-chlorophenyl)-4-methoxy-1'-(2-trimethylsilylethoxymethyl)spiro[azepane-5,3'-indole]-2,2'-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 (4S,5R,6S)-6'-chloro-6-(3-chlorophenyl)-4-methoxy-1'-(2-trimethylsilylethoxymethyl)spiro[azepane-5,3'-indole]-2,2'-dione?
The IUPAC name of (4S,5R,6S)-6'-chloro-6-(3-chlorophenyl)-4-methoxy-1'-(2-trimethylsilylethoxymethyl)spiro[azepane-5,3'-indole]-2,2'-dione (CID 68903416) is (4S,5R,6S)-6'-chloro-6-(3-chlorophenyl)-4-methoxy-1'-(2-trimethylsilylethoxymethyl)spiro[azepane-5,3'-indole]-2,2'-dione.
What is the SMILES notation for (4S,5R,6S)-6'-chloro-6-(3-chlorophenyl)-4-methoxy-1'-(2-trimethylsilylethoxymethyl)spiro[azepane-5,3'-indole]-2,2'-dione?
The canonical SMILES for (4S,5R,6S)-6'-chloro-6-(3-chlorophenyl)-4-methoxy-1'-(2-trimethylsilylethoxymethyl)spiro[azepane-5,3'-indole]-2,2'-dione is CO[C@H]1CC(=O)NC[C@@H](c2cccc(Cl)c2)[C@]12C(=O)N(COCC[Si](C)(C)C)c1cc(Cl)ccc12.
What is the InChIKey of (4S,5R,6S)-6'-chloro-6-(3-chlorophenyl)-4-methoxy-1'-(2-trimethylsilylethoxymethyl)spiro[azepane-5,3'-indole]-2,2'-dione?
The InChIKey is PSHMVSKRVAOPCQ-KJOQGJGQSA-N. The full InChI is InChI=1S/C26H32Cl2N2O4Si/c1-33-23-14-24(31)29-15-21(17-6-5-7-18(27)12-17)26(23)20-9-8-19(28)13-22(20)30(25(26)32)16-34-10-11-35(2,3)4/h5-9,12-13,21,23H,10-11,14-16H2,1-4H3,(H,29,31)/t21-,23-,26-/m0/s1.
What are the key properties of (4S,5R,6S)-6'-chloro-6-(3-chlorophenyl)-4-methoxy-1'-(2-trimethylsilylethoxymethyl)spiro[azepane-5,3'-indole]-2,2'-dione?
(4S,5R,6S)-6'-chloro-6-(3-chlorophenyl)-4-methoxy-1'-(2-trimethylsilylethoxymethyl)spiro[azepane-5,3'-indole]-2,2'-dione has a molecular weight of 535.54 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6S)-6'-chloro-6-(3-chlorophenyl)-4-methoxy-1'-(2-trimethylsilylethoxymethyl)spiro[azepane-5,3'-indole]-2,2'-dione is sourced from PubChem (CID 68903416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).