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

C21H20Cl2N2O3 — CID 68905036

IUPAC(3R,4'S,6'S)-4-chloro-6'-(3-chlorophenyl)-4'-methoxy-1'-methylspiro[1H-indole-3,5'-azepane]-2,2'-dione
SMILESCO[C@H]1CC(=O)N(C)C[C@@H](c2cccc(Cl)c2)[C@]12C(=O)Nc1cccc(Cl)c12
InChIInChI=1S/C21H20Cl2N2O3/c1-25-11-14(12-5-3-6-13(22)9-12)21(17(28-2)10-18(25)26)19-15(23)7-4-8-16(19)24-20(21)27/h3-9,14,17H,10-11H2,1-2H3,(H,24,27)/t14-,17-,21-/m0/s1
InChIKeyKWEPVJQLVSBYEW-LFRPXUGBSA-N
MW419.31 g/mol
LogP3.84
Rot. Bonds2

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

(3R,4'S,6'S)-4-chloro-6'-(3-chlorophenyl)-4'-methoxy-1'-methylspiro[1H-indole-3,5'-azepane]-2,2'-dione (PubChem CID 68905036) has the molecular formula C21H20Cl2N2O3 and a molecular weight of 419.31 g/mol. Its IUPAC name is (3R,4'S,6'S)-4-chloro-6'-(3-chlorophenyl)-4'-methoxy-1'-methylspiro[1H-indole-3,5'-azepane]-2,2'-dione.

Molecular Properties

Compound Name(3R,4'S,6'S)-4-chloro-6'-(3-chlorophenyl)-4'-methoxy-1'-methylspiro[1H-indole-3,5'-azepane]-2,2'-dione
PubChem CID68905036
Molecular FormulaC21H20Cl2N2O3
Molecular Weight419.31 g/mol
Exact Mass418.09
IUPAC Name(3R,4'S,6'S)-4-chloro-6'-(3-chlorophenyl)-4'-methoxy-1'-methylspiro[1H-indole-3,5'-azepane]-2,2'-dione
SMILESCO[C@H]1CC(=O)N(C)C[C@@H](c2cccc(Cl)c2)[C@]12C(=O)Nc1cccc(Cl)c12
InChIInChI=1S/C21H20Cl2N2O3/c1-25-11-14(12-5-3-6-13(22)9-12)21(17(28-2)10-18(25)26)19-15(23)7-4-8-16(19)24-20(21)27/h3-9,14,17H,10-11H2,1-2H3,(H,24,27)/t14-,17-,21-/m0/s1
InChIKeyKWEPVJQLVSBYEW-LFRPXUGBSA-N
XLogP3.84
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.31
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4'S,6'S)-4-chloro-6'-(3-chlorophenyl)-4'-methoxy-1'-methylspiro[1H-indole-3,5'-azepane]-2,2'-dione?
The IUPAC name of (3R,4'S,6'S)-4-chloro-6'-(3-chlorophenyl)-4'-methoxy-1'-methylspiro[1H-indole-3,5'-azepane]-2,2'-dione (CID 68905036) is (3R,4'S,6'S)-4-chloro-6'-(3-chlorophenyl)-4'-methoxy-1'-methylspiro[1H-indole-3,5'-azepane]-2,2'-dione.
What is the SMILES notation for (3R,4'S,6'S)-4-chloro-6'-(3-chlorophenyl)-4'-methoxy-1'-methylspiro[1H-indole-3,5'-azepane]-2,2'-dione?
The canonical SMILES for (3R,4'S,6'S)-4-chloro-6'-(3-chlorophenyl)-4'-methoxy-1'-methylspiro[1H-indole-3,5'-azepane]-2,2'-dione is CO[C@H]1CC(=O)N(C)C[C@@H](c2cccc(Cl)c2)[C@]12C(=O)Nc1cccc(Cl)c12.
What is the InChIKey of (3R,4'S,6'S)-4-chloro-6'-(3-chlorophenyl)-4'-methoxy-1'-methylspiro[1H-indole-3,5'-azepane]-2,2'-dione?
The InChIKey is KWEPVJQLVSBYEW-LFRPXUGBSA-N. The full InChI is InChI=1S/C21H20Cl2N2O3/c1-25-11-14(12-5-3-6-13(22)9-12)21(17(28-2)10-18(25)26)19-15(23)7-4-8-16(19)24-20(21)27/h3-9,14,17H,10-11H2,1-2H3,(H,24,27)/t14-,17-,21-/m0/s1.
What are the key properties of (3R,4'S,6'S)-4-chloro-6'-(3-chlorophenyl)-4'-methoxy-1'-methylspiro[1H-indole-3,5'-azepane]-2,2'-dione?
(3R,4'S,6'S)-4-chloro-6'-(3-chlorophenyl)-4'-methoxy-1'-methylspiro[1H-indole-3,5'-azepane]-2,2'-dione has a molecular weight of 419.31 g/mol, XLogP of 3.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4'S,6'S)-4-chloro-6'-(3-chlorophenyl)-4'-methoxy-1'-methylspiro[1H-indole-3,5'-azepane]-2,2'-dione is sourced from PubChem (CID 68905036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).