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

C25H19Cl2NO2 — CID 57382585

IUPAC(3'S,5'S)-3',5'-bis(4-chlorophenyl)spiro[1H-indole-3,4'-cyclohexane]-1',2-dione
SMILESO=C1C[C@@H](c2ccc(Cl)cc2)C2(C(=O)Nc3ccccc32)[C@H](c2ccc(Cl)cc2)C1
InChIInChI=1S/C25H19Cl2NO2/c26-17-9-5-15(6-10-17)21-13-19(29)14-22(16-7-11-18(27)12-8-16)25(21)20-3-1-2-4-23(20)28-24(25)30/h1-12,21-22H,13-14H2,(H,28,30)/t21-,22-/m0/s1
InChIKeyBOJZZMQQVMKXSI-VXKWHMMOSA-N
MW436.34 g/mol
LogP6.11
Rot. Bonds2

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

(3'S,5'S)-3',5'-bis(4-chlorophenyl)spiro[1H-indole-3,4'-cyclohexane]-1',2-dione (PubChem CID 57382585) has the molecular formula C25H19Cl2NO2 and a molecular weight of 436.34 g/mol. Its IUPAC name is (3'S,5'S)-3',5'-bis(4-chlorophenyl)spiro[1H-indole-3,4'-cyclohexane]-1',2-dione.

Molecular Properties

Compound Name(3'S,5'S)-3',5'-bis(4-chlorophenyl)spiro[1H-indole-3,4'-cyclohexane]-1',2-dione
PubChem CID57382585
Molecular FormulaC25H19Cl2NO2
Molecular Weight436.34 g/mol
Exact Mass435.08
IUPAC Name(3'S,5'S)-3',5'-bis(4-chlorophenyl)spiro[1H-indole-3,4'-cyclohexane]-1',2-dione
SMILESO=C1C[C@@H](c2ccc(Cl)cc2)C2(C(=O)Nc3ccccc32)[C@H](c2ccc(Cl)cc2)C1
InChIInChI=1S/C25H19Cl2NO2/c26-17-9-5-15(6-10-17)21-13-19(29)14-22(16-7-11-18(27)12-8-16)25(21)20-3-1-2-4-23(20)28-24(25)30/h1-12,21-22H,13-14H2,(H,28,30)/t21-,22-/m0/s1
InChIKeyBOJZZMQQVMKXSI-VXKWHMMOSA-N
XLogP6.11
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.34
LogP ≤ 56.11
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-chlorophenyl)spiro[1H-indole-3,4'-cyclohexane]-1',2-dione?
The IUPAC name of (3'S,5'S)-3',5'-bis(4-chlorophenyl)spiro[1H-indole-3,4'-cyclohexane]-1',2-dione (CID 57382585) is (3'S,5'S)-3',5'-bis(4-chlorophenyl)spiro[1H-indole-3,4'-cyclohexane]-1',2-dione.
What is the SMILES notation for (3'S,5'S)-3',5'-bis(4-chlorophenyl)spiro[1H-indole-3,4'-cyclohexane]-1',2-dione?
The canonical SMILES for (3'S,5'S)-3',5'-bis(4-chlorophenyl)spiro[1H-indole-3,4'-cyclohexane]-1',2-dione is O=C1C[C@@H](c2ccc(Cl)cc2)C2(C(=O)Nc3ccccc32)[C@H](c2ccc(Cl)cc2)C1.
What is the InChIKey of (3'S,5'S)-3',5'-bis(4-chlorophenyl)spiro[1H-indole-3,4'-cyclohexane]-1',2-dione?
The InChIKey is BOJZZMQQVMKXSI-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H19Cl2NO2/c26-17-9-5-15(6-10-17)21-13-19(29)14-22(16-7-11-18(27)12-8-16)25(21)20-3-1-2-4-23(20)28-24(25)30/h1-12,21-22H,13-14H2,(H,28,30)/t21-,22-/m0/s1.
What are the key properties of (3'S,5'S)-3',5'-bis(4-chlorophenyl)spiro[1H-indole-3,4'-cyclohexane]-1',2-dione?
(3'S,5'S)-3',5'-bis(4-chlorophenyl)spiro[1H-indole-3,4'-cyclohexane]-1',2-dione has a molecular weight of 436.34 g/mol, XLogP of 6.11, 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-chlorophenyl)spiro[1H-indole-3,4'-cyclohexane]-1',2-dione is sourced from PubChem (CID 57382585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).