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

C20H18BrClN2O3 — CID 25142615

IUPAC(3R,4'S,6'S)-6-bromo-6'-(3-chlorophenyl)-4'-methoxyspiro[1H-indole-3,5'-azepane]-2,2'-dione
SMILESCO[C@H]1CC(=O)NC[C@@H](c2cccc(Cl)c2)[C@]12C(=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)/t15-,17-,20-/m0/s1
InChIKeyNEHMTWXYHJLPHA-KNBMTAEXSA-N
MW449.73 g/mol
LogP3.61
Rot. Bonds2

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

(3R,4'S,6'S)-6-bromo-6'-(3-chlorophenyl)-4'-methoxyspiro[1H-indole-3,5'-azepane]-2,2'-dione (PubChem CID 25142615) has the molecular formula C20H18BrClN2O3 and a molecular weight of 449.73 g/mol. Its IUPAC name is (3R,4'S,6'S)-6-bromo-6'-(3-chlorophenyl)-4'-methoxyspiro[1H-indole-3,5'-azepane]-2,2'-dione.

Molecular Properties

Compound Name(3R,4'S,6'S)-6-bromo-6'-(3-chlorophenyl)-4'-methoxyspiro[1H-indole-3,5'-azepane]-2,2'-dione
PubChem CID25142615
Molecular FormulaC20H18BrClN2O3
Molecular Weight449.73 g/mol
Exact Mass448.02
IUPAC Name(3R,4'S,6'S)-6-bromo-6'-(3-chlorophenyl)-4'-methoxyspiro[1H-indole-3,5'-azepane]-2,2'-dione
SMILESCO[C@H]1CC(=O)NC[C@@H](c2cccc(Cl)c2)[C@]12C(=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)/t15-,17-,20-/m0/s1
InChIKeyNEHMTWXYHJLPHA-KNBMTAEXSA-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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Frequently Asked Questions

What is the IUPAC name of (3R,4'S,6'S)-6-bromo-6'-(3-chlorophenyl)-4'-methoxyspiro[1H-indole-3,5'-azepane]-2,2'-dione?
The IUPAC name of (3R,4'S,6'S)-6-bromo-6'-(3-chlorophenyl)-4'-methoxyspiro[1H-indole-3,5'-azepane]-2,2'-dione (CID 25142615) is (3R,4'S,6'S)-6-bromo-6'-(3-chlorophenyl)-4'-methoxyspiro[1H-indole-3,5'-azepane]-2,2'-dione.
What is the SMILES notation for (3R,4'S,6'S)-6-bromo-6'-(3-chlorophenyl)-4'-methoxyspiro[1H-indole-3,5'-azepane]-2,2'-dione?
The canonical SMILES for (3R,4'S,6'S)-6-bromo-6'-(3-chlorophenyl)-4'-methoxyspiro[1H-indole-3,5'-azepane]-2,2'-dione is CO[C@H]1CC(=O)NC[C@@H](c2cccc(Cl)c2)[C@]12C(=O)Nc1cc(Br)ccc12.
What is the InChIKey of (3R,4'S,6'S)-6-bromo-6'-(3-chlorophenyl)-4'-methoxyspiro[1H-indole-3,5'-azepane]-2,2'-dione?
The InChIKey is NEHMTWXYHJLPHA-KNBMTAEXSA-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)/t15-,17-,20-/m0/s1.
What are the key properties of (3R,4'S,6'S)-6-bromo-6'-(3-chlorophenyl)-4'-methoxyspiro[1H-indole-3,5'-azepane]-2,2'-dione?
(3R,4'S,6'S)-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 (3R,4'S,6'S)-6-bromo-6'-(3-chlorophenyl)-4'-methoxyspiro[1H-indole-3,5'-azepane]-2,2'-dione is sourced from PubChem (CID 25142615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).