(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

C23H22Cl2N2O2 — CID 68907240

IUPAC(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
SMILESCC=C(C)[C@@H]1CC(=O)NC[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C23H22Cl2N2O2/c1-3-13(2)18-11-21(28)26-12-19(14-5-4-6-15(24)9-14)23(18)17-8-7-16(25)10-20(17)27-22(23)29/h3-10,18-19H,11-12H2,1-2H3,(H,26,28)(H,27,29)/t18-,19+,23-/m0/s1
InChIKeyHREPGLOMOLJVQW-YYDVJCTNSA-N
MW429.35 g/mol
LogP5.07
Rot. Bonds2

About (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

(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 (PubChem CID 68907240) has the molecular formula C23H22Cl2N2O2 and a molecular weight of 429.35 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID68907240
Molecular FormulaC23H22Cl2N2O2
Molecular Weight429.35 g/mol
Exact Mass428.11
IUPAC Name(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
SMILESCC=C(C)[C@@H]1CC(=O)NC[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C23H22Cl2N2O2/c1-3-13(2)18-11-21(28)26-12-19(14-5-4-6-15(24)9-14)23(18)17-8-7-16(25)10-20(17)27-22(23)29/h3-10,18-19H,11-12H2,1-2H3,(H,26,28)(H,27,29)/t18-,19+,23-/m0/s1
InChIKeyHREPGLOMOLJVQW-YYDVJCTNSA-N
XLogP5.07
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.35
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-4'-(3-chlorophenyl)-6'-phenylspiro[1H-indole-3,5'-azepane]-2,2'-dione
CID 91616341
6-chloro-4'-(3-chlorophenyl)-6'-methoxyspiro[1H-indole-3,5'-azepane]-2,2'-dione
CID 68903435
(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
(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
(4'S)-6-chloro-4'-(3-chlorophenyl)-6'-propan-2-yloxyspiro[1H-indole-3,5'-azepane]-2,2'-dione
CID 90990746
(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
6-bromo-6'-(3-chlorophenyl)-4'-methoxyspiro[1H-indole-3,5'-azepane]-2,2'-dione
CID 68908407
6-chloro-6'-(3-chlorophenyl)-4'-phenylspiro[1H-indole-3,5'-piperidine]-2,2'-dione
CID 131727313
(3S,4'R,6'S)-6-chloro-6'-(2-chlorophenyl)-4'-(3-chlorophenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione
CID 68958160
(3'S,5'R)-6-chloro-3'-(3-chlorophenyl)-5'-(3-fluorophenyl)spiro[1H-indole-3,4'-cyclohexane]-1',2-dione
CID 67212969
(3S,4'R,6'S)-6-chloro-4'-(3-chlorophenyl)-6'-(2-ethylphenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione
CID 68958392

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC=C(C)[C@@H]1CC(=O)NC[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)ccc12.
What is the InChIKey of (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?
The InChIKey is HREPGLOMOLJVQW-YYDVJCTNSA-N. The full InChI is InChI=1S/C23H22Cl2N2O2/c1-3-13(2)18-11-21(28)26-12-19(14-5-4-6-15(24)9-14)23(18)17-8-7-16(25)10-20(17)27-22(23)29/h3-10,18-19H,11-12H2,1-2H3,(H,26,28)(H,27,29)/t18-,19+,23-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 429.35 g/mol, XLogP of 5.07, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 68907240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).