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

C20H18BrClN2O3 — CID 68908407

IUPAC6-bromo-6'-(3-chlorophenyl)-4'-methoxyspiro[1H-indole-3,5'-azepane]-2,2'-dione
SMILESCOC1CC(=O)NCC(c2cccc(Cl)c2)C12C(=O)Nc1cc(Br)ccc12
InChIInChI=1S/C20H18BrClN2O3/c1-27-17-9-18(25)23-10-15(11-3-2-4-13(22)7-11)20(17)14-6-5-12(21)8-16(14)24-19(20)26/h2-8,15,17H,9-10H2,1H3,(H,23,25)(H,24,26)
InChIKeyNEHMTWXYHJLPHA-UHFFFAOYSA-N
MW449.73 g/mol
LogP3.61
Rot. Bonds2

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

6-bromo-6'-(3-chlorophenyl)-4'-methoxyspiro[1H-indole-3,5'-azepane]-2,2'-dione (PubChem CID 68908407) has the molecular formula C20H18BrClN2O3 and a molecular weight of 449.73 g/mol. Its IUPAC name is 6-bromo-6'-(3-chlorophenyl)-4'-methoxyspiro[1H-indole-3,5'-azepane]-2,2'-dione.

Molecular Properties

Compound Name6-bromo-6'-(3-chlorophenyl)-4'-methoxyspiro[1H-indole-3,5'-azepane]-2,2'-dione
PubChem CID68908407
Molecular FormulaC20H18BrClN2O3
Molecular Weight449.73 g/mol
Exact Mass448.02
IUPAC Name6-bromo-6'-(3-chlorophenyl)-4'-methoxyspiro[1H-indole-3,5'-azepane]-2,2'-dione
SMILESCOC1CC(=O)NCC(c2cccc(Cl)c2)C12C(=O)Nc1cc(Br)ccc12
InChIInChI=1S/C20H18BrClN2O3/c1-27-17-9-18(25)23-10-15(11-3-2-4-13(22)7-11)20(17)14-6-5-12(21)8-16(14)24-19(20)26/h2-8,15,17H,9-10H2,1H3,(H,23,25)(H,24,26)
InChIKeyNEHMTWXYHJLPHA-UHFFFAOYSA-N
XLogP3.61
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.73
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-chloro-4'-(3-chlorophenyl)-6'-methoxyspiro[1H-indole-3,5'-azepane]-2,2'-dione
CID 68903435
(2'S,3S,4'E,6'S)-6-bromo-2'-(3-chlorophenyl)-4'-hydroxyimino-6'-methoxyspiro[1H-indole-3,1'-cyclohexane]-2-one
CID 87618663
(3S,4'R,6'S)-6-chloro-4'-(3-chlorophenyl)-6'-ethoxyspiro[1H-indole-3,5'-azepane]-2,2'-dione;(3R,4'S,6'R)-6-chloro-4'-(3-chlorophenyl)-6'-ethoxyspiro[1H-indole-3,5'-azepane]-2,2'-dione;(3S,4'R,6'R)-6-chloro-6'-(3-chlorophenyl)-4'-ethoxyspiro[1H-indole-3,5'-azepane]-2,2'-dione;(3R,4'S,6'S)-6-chloro-6'-(3-chlorophenyl)-4'-ethoxyspiro[1H-indole-3,5'-azepane]-2,2'-dione
CID 159798374
(3R,3'S,5'S)-6-bromo-3'-(3-chlorophenyl)-5'-methoxyspiro[1H-indole-3,4'-cyclohexane]-1',2-dione;(3R,5'R)-6-bromo-5'-(3-chlorophenyl)spiro[1H-indole-3,4'-cyclohex-2-ene]-1',2-dione;(3R,5'S)-6-bromo-5'-(3-chlorophenyl)spiro[1H-indole-3,4'-cyclohex-2-ene]-1',2-dione
CID 159572325
6-chloro-4'-(3-chlorophenyl)-6'-phenylspiro[1H-indole-3,5'-azepane]-2,2'-dione
CID 91616341
(4'S)-6-chloro-4'-(3-chlorophenyl)-6'-propan-2-yloxyspiro[1H-indole-3,5'-azepane]-2,2'-dione
CID 90990746
(3S,4'S,6'R)-4'-but-2-en-2-yl-6-chloro-6'-(3-chlorophenyl)spiro[1H-indole-3,5'-azepane]-2,2'-dione
CID 68907240
(4'S)-6-bromo-4'-(3-chlorophenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione;ethylcyclopropane
CID 143538228
(3R,4'S,6'S)-6-chloro-4'-(3-chlorophenyl)-6'-(2-methylpropyl)spiro[1H-indole-3,5'-azepane]-2,2'-dione
CID 68904501
(4'R)-6-chloro-4'-(3-chlorophenyl)-6'-(2-methylpropyl)spiro[1H-indole-3,5'-azepane]-2,2'-dione
CID 91136694
(3R,4'R,6'S)-6-chloro-6'-(3-chlorophenyl)-4'-cyclohexa-2,4-dien-1-ylspiro[1H-indole-3,5'-azepane]-2,2'-dione
CID 70998428
(4S,5R,6S)-6'-chloro-6-(3-chlorophenyl)-4-methoxy-1'-(2-trimethylsilylethoxymethyl)spiro[azepane-5,3'-indole]-2,2'-dione
CID 68903416

Frequently Asked Questions

What is the IUPAC name of 6-bromo-6'-(3-chlorophenyl)-4'-methoxyspiro[1H-indole-3,5'-azepane]-2,2'-dione?
The IUPAC name of 6-bromo-6'-(3-chlorophenyl)-4'-methoxyspiro[1H-indole-3,5'-azepane]-2,2'-dione (CID 68908407) is 6-bromo-6'-(3-chlorophenyl)-4'-methoxyspiro[1H-indole-3,5'-azepane]-2,2'-dione.
What is the SMILES notation for 6-bromo-6'-(3-chlorophenyl)-4'-methoxyspiro[1H-indole-3,5'-azepane]-2,2'-dione?
The canonical SMILES for 6-bromo-6'-(3-chlorophenyl)-4'-methoxyspiro[1H-indole-3,5'-azepane]-2,2'-dione is COC1CC(=O)NCC(c2cccc(Cl)c2)C12C(=O)Nc1cc(Br)ccc12.
What is the InChIKey of 6-bromo-6'-(3-chlorophenyl)-4'-methoxyspiro[1H-indole-3,5'-azepane]-2,2'-dione?
The InChIKey is NEHMTWXYHJLPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrClN2O3/c1-27-17-9-18(25)23-10-15(11-3-2-4-13(22)7-11)20(17)14-6-5-12(21)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-bromo-6'-(3-chlorophenyl)-4'-methoxyspiro[1H-indole-3,5'-azepane]-2,2'-dione?
6-bromo-6'-(3-chlorophenyl)-4'-methoxyspiro[1H-indole-3,5'-azepane]-2,2'-dione has a molecular weight of 449.73 g/mol, XLogP of 3.61, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-6'-(3-chlorophenyl)-4'-methoxyspiro[1H-indole-3,5'-azepane]-2,2'-dione is sourced from PubChem (CID 68908407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).