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

C26H21Cl2FN2O2 — CID 25142612

IUPAC(3S,4'S,6'R)-6-chloro-4'-(3-chlorophenyl)-6'-(5-fluoro-2-methylphenyl)spiro[1H-indole-3,5'-azepane]-2,2'-dione
SMILESCc1ccc(F)cc1[C@H]1CNC(=O)C[C@@H](c2cccc(Cl)c2)[C@]12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C26H21Cl2FN2O2/c1-14-5-7-18(29)11-19(14)22-13-30-24(32)12-21(15-3-2-4-16(27)9-15)26(22)20-8-6-17(28)10-23(20)31-25(26)33/h2-11,21-22H,12-13H2,1H3,(H,30,32)(H,31,33)/t21-,22+,26-/m0/s1
InChIKeyQCVDIDXTNZRWGH-VRUMLPLGSA-N
MW483.37 g/mol
LogP5.72
Rot. Bonds2

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

(3S,4'S,6'R)-6-chloro-4'-(3-chlorophenyl)-6'-(5-fluoro-2-methylphenyl)spiro[1H-indole-3,5'-azepane]-2,2'-dione (PubChem CID 25142612) has the molecular formula C26H21Cl2FN2O2 and a molecular weight of 483.37 g/mol. Its IUPAC name is (3S,4'S,6'R)-6-chloro-4'-(3-chlorophenyl)-6'-(5-fluoro-2-methylphenyl)spiro[1H-indole-3,5'-azepane]-2,2'-dione.

Molecular Properties

Compound Name(3S,4'S,6'R)-6-chloro-4'-(3-chlorophenyl)-6'-(5-fluoro-2-methylphenyl)spiro[1H-indole-3,5'-azepane]-2,2'-dione
PubChem CID25142612
Molecular FormulaC26H21Cl2FN2O2
Molecular Weight483.37 g/mol
Exact Mass482.10
IUPAC Name(3S,4'S,6'R)-6-chloro-4'-(3-chlorophenyl)-6'-(5-fluoro-2-methylphenyl)spiro[1H-indole-3,5'-azepane]-2,2'-dione
SMILESCc1ccc(F)cc1[C@H]1CNC(=O)C[C@@H](c2cccc(Cl)c2)[C@]12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C26H21Cl2FN2O2/c1-14-5-7-18(29)11-19(14)22-13-30-24(32)12-21(15-3-2-4-16(27)9-15)26(22)20-8-6-17(28)10-23(20)31-25(26)33/h2-11,21-22H,12-13H2,1H3,(H,30,32)(H,31,33)/t21-,22+,26-/m0/s1
InChIKeyQCVDIDXTNZRWGH-VRUMLPLGSA-N
XLogP5.72
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.37
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4'S,6'R)-6-chloro-4'-(3-chlorophenyl)-6'-(5-fluoro-2-methylphenyl)spiro[1H-indole-3,5'-azepane]-2,2'-dione?
The IUPAC name of (3S,4'S,6'R)-6-chloro-4'-(3-chlorophenyl)-6'-(5-fluoro-2-methylphenyl)spiro[1H-indole-3,5'-azepane]-2,2'-dione (CID 25142612) is (3S,4'S,6'R)-6-chloro-4'-(3-chlorophenyl)-6'-(5-fluoro-2-methylphenyl)spiro[1H-indole-3,5'-azepane]-2,2'-dione.
What is the SMILES notation for (3S,4'S,6'R)-6-chloro-4'-(3-chlorophenyl)-6'-(5-fluoro-2-methylphenyl)spiro[1H-indole-3,5'-azepane]-2,2'-dione?
The canonical SMILES for (3S,4'S,6'R)-6-chloro-4'-(3-chlorophenyl)-6'-(5-fluoro-2-methylphenyl)spiro[1H-indole-3,5'-azepane]-2,2'-dione is Cc1ccc(F)cc1[C@H]1CNC(=O)C[C@@H](c2cccc(Cl)c2)[C@]12C(=O)Nc1cc(Cl)ccc12.
What is the InChIKey of (3S,4'S,6'R)-6-chloro-4'-(3-chlorophenyl)-6'-(5-fluoro-2-methylphenyl)spiro[1H-indole-3,5'-azepane]-2,2'-dione?
The InChIKey is QCVDIDXTNZRWGH-VRUMLPLGSA-N. The full InChI is InChI=1S/C26H21Cl2FN2O2/c1-14-5-7-18(29)11-19(14)22-13-30-24(32)12-21(15-3-2-4-16(27)9-15)26(22)20-8-6-17(28)10-23(20)31-25(26)33/h2-11,21-22H,12-13H2,1H3,(H,30,32)(H,31,33)/t21-,22+,26-/m0/s1.
What are the key properties of (3S,4'S,6'R)-6-chloro-4'-(3-chlorophenyl)-6'-(5-fluoro-2-methylphenyl)spiro[1H-indole-3,5'-azepane]-2,2'-dione?
(3S,4'S,6'R)-6-chloro-4'-(3-chlorophenyl)-6'-(5-fluoro-2-methylphenyl)spiro[1H-indole-3,5'-azepane]-2,2'-dione has a molecular weight of 483.37 g/mol, XLogP of 5.72, 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)-6-chloro-4'-(3-chlorophenyl)-6'-(5-fluoro-2-methylphenyl)spiro[1H-indole-3,5'-azepane]-2,2'-dione is sourced from PubChem (CID 25142612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).