(3R,4'R,6'S)-6-bromo-6'-(3-chlorophenyl)-4'-prop-1-en-2-ylspiro[1H-indole-3,5'-azepane]-2,2'-dione

C22H20BrClN2O2 — CID 25142737

IUPAC(3R,4'R,6'S)-6-bromo-6'-(3-chlorophenyl)-4'-prop-1-en-2-ylspiro[1H-indole-3,5'-azepane]-2,2'-dione
SMILESC=C(C)[C@H]1CC(=O)NC[C@@H](c2cccc(Cl)c2)[C@]12C(=O)Nc1cc(Br)ccc12
InChIInChI=1S/C22H20BrClN2O2/c1-12(2)17-10-20(27)25-11-18(13-4-3-5-15(24)8-13)22(17)16-7-6-14(23)9-19(16)26-21(22)28/h3-9,17-18H,1,10-11H2,2H3,(H,25,27)(H,26,28)/t17-,18+,22-/m1/s1
InChIKeyRREJJEHZKPEBKR-KGVIQGDOSA-N
MW459.77 g/mol
LogP4.79
Rot. Bonds2

About (3R,4'R,6'S)-6-bromo-6'-(3-chlorophenyl)-4'-prop-1-en-2-ylspiro[1H-indole-3,5'-azepane]-2,2'-dione

(3R,4'R,6'S)-6-bromo-6'-(3-chlorophenyl)-4'-prop-1-en-2-ylspiro[1H-indole-3,5'-azepane]-2,2'-dione (PubChem CID 25142737) has the molecular formula C22H20BrClN2O2 and a molecular weight of 459.77 g/mol. Its IUPAC name is (3R,4'R,6'S)-6-bromo-6'-(3-chlorophenyl)-4'-prop-1-en-2-ylspiro[1H-indole-3,5'-azepane]-2,2'-dione.

Molecular Properties

Compound Name(3R,4'R,6'S)-6-bromo-6'-(3-chlorophenyl)-4'-prop-1-en-2-ylspiro[1H-indole-3,5'-azepane]-2,2'-dione
PubChem CID25142737
Molecular FormulaC22H20BrClN2O2
Molecular Weight459.77 g/mol
Exact Mass458.04
IUPAC Name(3R,4'R,6'S)-6-bromo-6'-(3-chlorophenyl)-4'-prop-1-en-2-ylspiro[1H-indole-3,5'-azepane]-2,2'-dione
SMILESC=C(C)[C@H]1CC(=O)NC[C@@H](c2cccc(Cl)c2)[C@]12C(=O)Nc1cc(Br)ccc12
InChIInChI=1S/C22H20BrClN2O2/c1-12(2)17-10-20(27)25-11-18(13-4-3-5-15(24)8-13)22(17)16-7-6-14(23)9-19(16)26-21(22)28/h3-9,17-18H,1,10-11H2,2H3,(H,25,27)(H,26,28)/t17-,18+,22-/m1/s1
InChIKeyRREJJEHZKPEBKR-KGVIQGDOSA-N
XLogP4.79
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.77
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4'R,6'S)-6-bromo-6'-(3-chlorophenyl)-4'-prop-1-en-2-ylspiro[1H-indole-3,5'-azepane]-2,2'-dione?
The IUPAC name of (3R,4'R,6'S)-6-bromo-6'-(3-chlorophenyl)-4'-prop-1-en-2-ylspiro[1H-indole-3,5'-azepane]-2,2'-dione (CID 25142737) is (3R,4'R,6'S)-6-bromo-6'-(3-chlorophenyl)-4'-prop-1-en-2-ylspiro[1H-indole-3,5'-azepane]-2,2'-dione.
What is the SMILES notation for (3R,4'R,6'S)-6-bromo-6'-(3-chlorophenyl)-4'-prop-1-en-2-ylspiro[1H-indole-3,5'-azepane]-2,2'-dione?
The canonical SMILES for (3R,4'R,6'S)-6-bromo-6'-(3-chlorophenyl)-4'-prop-1-en-2-ylspiro[1H-indole-3,5'-azepane]-2,2'-dione is C=C(C)[C@H]1CC(=O)NC[C@@H](c2cccc(Cl)c2)[C@]12C(=O)Nc1cc(Br)ccc12.
What is the InChIKey of (3R,4'R,6'S)-6-bromo-6'-(3-chlorophenyl)-4'-prop-1-en-2-ylspiro[1H-indole-3,5'-azepane]-2,2'-dione?
The InChIKey is RREJJEHZKPEBKR-KGVIQGDOSA-N. The full InChI is InChI=1S/C22H20BrClN2O2/c1-12(2)17-10-20(27)25-11-18(13-4-3-5-15(24)8-13)22(17)16-7-6-14(23)9-19(16)26-21(22)28/h3-9,17-18H,1,10-11H2,2H3,(H,25,27)(H,26,28)/t17-,18+,22-/m1/s1.
What are the key properties of (3R,4'R,6'S)-6-bromo-6'-(3-chlorophenyl)-4'-prop-1-en-2-ylspiro[1H-indole-3,5'-azepane]-2,2'-dione?
(3R,4'R,6'S)-6-bromo-6'-(3-chlorophenyl)-4'-prop-1-en-2-ylspiro[1H-indole-3,5'-azepane]-2,2'-dione has a molecular weight of 459.77 g/mol, XLogP of 4.79, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4'R,6'S)-6-bromo-6'-(3-chlorophenyl)-4'-prop-1-en-2-ylspiro[1H-indole-3,5'-azepane]-2,2'-dione is sourced from PubChem (CID 25142737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).