(3'S,5'S)-5-bromo-3',5'-diphenylspiro[1H-indole-3,4'-cyclohexane]-1',2-dione

C25H20BrNO2 — CID 57379164

IUPAC(3'S,5'S)-5-bromo-3',5'-diphenylspiro[1H-indole-3,4'-cyclohexane]-1',2-dione
SMILESO=C1C[C@@H](c2ccccc2)C2(C(=O)Nc3ccc(Br)cc32)[C@H](c2ccccc2)C1
InChIInChI=1S/C25H20BrNO2/c26-18-11-12-23-22(13-18)25(24(29)27-23)20(16-7-3-1-4-8-16)14-19(28)15-21(25)17-9-5-2-6-10-17/h1-13,20-21H,14-15H2,(H,27,29)/t20-,21-/m0/s1
InChIKeyPRWATYVTMCWKGD-SFTDATJTSA-N
MW446.34 g/mol
LogP5.57
Rot. Bonds2

About (3'S,5'S)-5-bromo-3',5'-diphenylspiro[1H-indole-3,4'-cyclohexane]-1',2-dione

(3'S,5'S)-5-bromo-3',5'-diphenylspiro[1H-indole-3,4'-cyclohexane]-1',2-dione (PubChem CID 57379164) has the molecular formula C25H20BrNO2 and a molecular weight of 446.34 g/mol. Its IUPAC name is (3'S,5'S)-5-bromo-3',5'-diphenylspiro[1H-indole-3,4'-cyclohexane]-1',2-dione.

Molecular Properties

Compound Name(3'S,5'S)-5-bromo-3',5'-diphenylspiro[1H-indole-3,4'-cyclohexane]-1',2-dione
PubChem CID57379164
Molecular FormulaC25H20BrNO2
Molecular Weight446.34 g/mol
Exact Mass445.07
IUPAC Name(3'S,5'S)-5-bromo-3',5'-diphenylspiro[1H-indole-3,4'-cyclohexane]-1',2-dione
SMILESO=C1C[C@@H](c2ccccc2)C2(C(=O)Nc3ccc(Br)cc32)[C@H](c2ccccc2)C1
InChIInChI=1S/C25H20BrNO2/c26-18-11-12-23-22(13-18)25(24(29)27-23)20(16-7-3-1-4-8-16)14-19(28)15-21(25)17-9-5-2-6-10-17/h1-13,20-21H,14-15H2,(H,27,29)/t20-,21-/m0/s1
InChIKeyPRWATYVTMCWKGD-SFTDATJTSA-N
XLogP5.57
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.34
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3'S,5'S)-5-bromo-3',5'-diphenylspiro[1H-indole-3,4'-cyclohexane]-1',2-dione?
The IUPAC name of (3'S,5'S)-5-bromo-3',5'-diphenylspiro[1H-indole-3,4'-cyclohexane]-1',2-dione (CID 57379164) is (3'S,5'S)-5-bromo-3',5'-diphenylspiro[1H-indole-3,4'-cyclohexane]-1',2-dione.
What is the SMILES notation for (3'S,5'S)-5-bromo-3',5'-diphenylspiro[1H-indole-3,4'-cyclohexane]-1',2-dione?
The canonical SMILES for (3'S,5'S)-5-bromo-3',5'-diphenylspiro[1H-indole-3,4'-cyclohexane]-1',2-dione is O=C1C[C@@H](c2ccccc2)C2(C(=O)Nc3ccc(Br)cc32)[C@H](c2ccccc2)C1.
What is the InChIKey of (3'S,5'S)-5-bromo-3',5'-diphenylspiro[1H-indole-3,4'-cyclohexane]-1',2-dione?
The InChIKey is PRWATYVTMCWKGD-SFTDATJTSA-N. The full InChI is InChI=1S/C25H20BrNO2/c26-18-11-12-23-22(13-18)25(24(29)27-23)20(16-7-3-1-4-8-16)14-19(28)15-21(25)17-9-5-2-6-10-17/h1-13,20-21H,14-15H2,(H,27,29)/t20-,21-/m0/s1.
What are the key properties of (3'S,5'S)-5-bromo-3',5'-diphenylspiro[1H-indole-3,4'-cyclohexane]-1',2-dione?
(3'S,5'S)-5-bromo-3',5'-diphenylspiro[1H-indole-3,4'-cyclohexane]-1',2-dione has a molecular weight of 446.34 g/mol, XLogP of 5.57, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3'S,5'S)-5-bromo-3',5'-diphenylspiro[1H-indole-3,4'-cyclohexane]-1',2-dione is sourced from PubChem (CID 57379164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).