6-chloro-4'-(3-chlorophenyl)-6'-methoxyspiro[1H-indole-3,5'-azepane]-2,2'-dione

C20H18Cl2N2O3 — CID 68903435

IUPAC6-chloro-4'-(3-chlorophenyl)-6'-methoxyspiro[1H-indole-3,5'-azepane]-2,2'-dione
SMILESCOC1CNC(=O)CC(c2cccc(Cl)c2)C12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C20H18Cl2N2O3/c1-27-17-10-23-18(25)9-15(11-3-2-4-12(21)7-11)20(17)14-6-5-13(22)8-16(14)24-19(20)26/h2-8,15,17H,9-10H2,1H3,(H,23,25)(H,24,26)
InChIKeyQVURHGJSXLKLPR-UHFFFAOYSA-N
MW405.28 g/mol
LogP3.50
Rot. Bonds2

About 6-chloro-4'-(3-chlorophenyl)-6'-methoxyspiro[1H-indole-3,5'-azepane]-2,2'-dione

6-chloro-4'-(3-chlorophenyl)-6'-methoxyspiro[1H-indole-3,5'-azepane]-2,2'-dione (PubChem CID 68903435) has the molecular formula C20H18Cl2N2O3 and a molecular weight of 405.28 g/mol. Its IUPAC name is 6-chloro-4'-(3-chlorophenyl)-6'-methoxyspiro[1H-indole-3,5'-azepane]-2,2'-dione.

Molecular Properties

Compound Name6-chloro-4'-(3-chlorophenyl)-6'-methoxyspiro[1H-indole-3,5'-azepane]-2,2'-dione
PubChem CID68903435
Molecular FormulaC20H18Cl2N2O3
Molecular Weight405.28 g/mol
Exact Mass404.07
IUPAC Name6-chloro-4'-(3-chlorophenyl)-6'-methoxyspiro[1H-indole-3,5'-azepane]-2,2'-dione
SMILESCOC1CNC(=O)CC(c2cccc(Cl)c2)C12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C20H18Cl2N2O3/c1-27-17-10-23-18(25)9-15(11-3-2-4-12(21)7-11)20(17)14-6-5-13(22)8-16(14)24-19(20)26/h2-8,15,17H,9-10H2,1H3,(H,23,25)(H,24,26)
InChIKeyQVURHGJSXLKLPR-UHFFFAOYSA-N
XLogP3.50
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.28
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4'-(3-chlorophenyl)-6'-methoxyspiro[1H-indole-3,5'-azepane]-2,2'-dione?
The IUPAC name of 6-chloro-4'-(3-chlorophenyl)-6'-methoxyspiro[1H-indole-3,5'-azepane]-2,2'-dione (CID 68903435) is 6-chloro-4'-(3-chlorophenyl)-6'-methoxyspiro[1H-indole-3,5'-azepane]-2,2'-dione.
What is the SMILES notation for 6-chloro-4'-(3-chlorophenyl)-6'-methoxyspiro[1H-indole-3,5'-azepane]-2,2'-dione?
The canonical SMILES for 6-chloro-4'-(3-chlorophenyl)-6'-methoxyspiro[1H-indole-3,5'-azepane]-2,2'-dione is COC1CNC(=O)CC(c2cccc(Cl)c2)C12C(=O)Nc1cc(Cl)ccc12.
What is the InChIKey of 6-chloro-4'-(3-chlorophenyl)-6'-methoxyspiro[1H-indole-3,5'-azepane]-2,2'-dione?
The InChIKey is QVURHGJSXLKLPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N2O3/c1-27-17-10-23-18(25)9-15(11-3-2-4-12(21)7-11)20(17)14-6-5-13(22)8-16(14)24-19(20)26/h2-8,15,17H,9-10H2,1H3,(H,23,25)(H,24,26).
What are the key properties of 6-chloro-4'-(3-chlorophenyl)-6'-methoxyspiro[1H-indole-3,5'-azepane]-2,2'-dione?
6-chloro-4'-(3-chlorophenyl)-6'-methoxyspiro[1H-indole-3,5'-azepane]-2,2'-dione has a molecular weight of 405.28 g/mol, XLogP of 3.50, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4'-(3-chlorophenyl)-6'-methoxyspiro[1H-indole-3,5'-azepane]-2,2'-dione is sourced from PubChem (CID 68903435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).