(3'S,5'S)-3',5'-bis(4-methylphenyl)spiro[1H-indole-3,4'-cyclohexane]-1',2-dione

C27H25NO2 — CID 57382362

IUPAC(3'S,5'S)-3',5'-bis(4-methylphenyl)spiro[1H-indole-3,4'-cyclohexane]-1',2-dione
SMILESCc1ccc([C@@H]2CC(=O)C[C@@H](c3ccc(C)cc3)C23C(=O)Nc2ccccc23)cc1
InChIInChI=1S/C27H25NO2/c1-17-7-11-19(12-8-17)23-15-21(29)16-24(20-13-9-18(2)10-14-20)27(23)22-5-3-4-6-25(22)28-26(27)30/h3-14,23-24H,15-16H2,1-2H3,(H,28,30)/t23-,24-/m0/s1
InChIKeyYQENTGGGFBDUES-ZEQRLZLVSA-N
MW395.50 g/mol
LogP5.42
Rot. Bonds2

About (3'S,5'S)-3',5'-bis(4-methylphenyl)spiro[1H-indole-3,4'-cyclohexane]-1',2-dione

(3'S,5'S)-3',5'-bis(4-methylphenyl)spiro[1H-indole-3,4'-cyclohexane]-1',2-dione (PubChem CID 57382362) has the molecular formula C27H25NO2 and a molecular weight of 395.50 g/mol. Its IUPAC name is (3'S,5'S)-3',5'-bis(4-methylphenyl)spiro[1H-indole-3,4'-cyclohexane]-1',2-dione.

Molecular Properties

Compound Name(3'S,5'S)-3',5'-bis(4-methylphenyl)spiro[1H-indole-3,4'-cyclohexane]-1',2-dione
PubChem CID57382362
Molecular FormulaC27H25NO2
Molecular Weight395.50 g/mol
Exact Mass395.19
IUPAC Name(3'S,5'S)-3',5'-bis(4-methylphenyl)spiro[1H-indole-3,4'-cyclohexane]-1',2-dione
SMILESCc1ccc([C@@H]2CC(=O)C[C@@H](c3ccc(C)cc3)C23C(=O)Nc2ccccc23)cc1
InChIInChI=1S/C27H25NO2/c1-17-7-11-19(12-8-17)23-15-21(29)16-24(20-13-9-18(2)10-14-20)27(23)22-5-3-4-6-25(22)28-26(27)30/h3-14,23-24H,15-16H2,1-2H3,(H,28,30)/t23-,24-/m0/s1
InChIKeyYQENTGGGFBDUES-ZEQRLZLVSA-N
XLogP5.42
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.50
LogP ≤ 55.42
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)-3',5'-bis(4-methylphenyl)spiro[1H-indole-3,4'-cyclohexane]-1',2-dione?
The IUPAC name of (3'S,5'S)-3',5'-bis(4-methylphenyl)spiro[1H-indole-3,4'-cyclohexane]-1',2-dione (CID 57382362) is (3'S,5'S)-3',5'-bis(4-methylphenyl)spiro[1H-indole-3,4'-cyclohexane]-1',2-dione.
What is the SMILES notation for (3'S,5'S)-3',5'-bis(4-methylphenyl)spiro[1H-indole-3,4'-cyclohexane]-1',2-dione?
The canonical SMILES for (3'S,5'S)-3',5'-bis(4-methylphenyl)spiro[1H-indole-3,4'-cyclohexane]-1',2-dione is Cc1ccc([C@@H]2CC(=O)C[C@@H](c3ccc(C)cc3)C23C(=O)Nc2ccccc23)cc1.
What is the InChIKey of (3'S,5'S)-3',5'-bis(4-methylphenyl)spiro[1H-indole-3,4'-cyclohexane]-1',2-dione?
The InChIKey is YQENTGGGFBDUES-ZEQRLZLVSA-N. The full InChI is InChI=1S/C27H25NO2/c1-17-7-11-19(12-8-17)23-15-21(29)16-24(20-13-9-18(2)10-14-20)27(23)22-5-3-4-6-25(22)28-26(27)30/h3-14,23-24H,15-16H2,1-2H3,(H,28,30)/t23-,24-/m0/s1.
What are the key properties of (3'S,5'S)-3',5'-bis(4-methylphenyl)spiro[1H-indole-3,4'-cyclohexane]-1',2-dione?
(3'S,5'S)-3',5'-bis(4-methylphenyl)spiro[1H-indole-3,4'-cyclohexane]-1',2-dione has a molecular weight of 395.50 g/mol, XLogP of 5.42, 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)-3',5'-bis(4-methylphenyl)spiro[1H-indole-3,4'-cyclohexane]-1',2-dione is sourced from PubChem (CID 57382362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).