(3S,5S)-3-(4-hydroxyphenyl)-5-(1H-imidazol-5-yl)spiro[cyclohexane-4,2'-indene]-1,1',3'-trione

C23H18N2O4 — CID 45484005

IUPAC(3S,5S)-3-(4-hydroxyphenyl)-5-(1H-imidazol-5-yl)spiro[cyclohexane-4,2'-indene]-1,1',3'-trione
SMILESO=C1C[C@H](c2cnc[nH]2)C2(C(=O)c3ccccc3C2=O)[C@H](c2ccc(O)cc2)C1
InChIInChI=1S/C23H18N2O4/c26-14-7-5-13(6-8-14)18-9-15(27)10-19(20-11-24-12-25-20)23(18)21(28)16-3-1-2-4-17(16)22(23)29/h1-8,11-12,18-19,26H,9-10H2,(H,24,25)/t18-,19+/m0/s1
InChIKeyXPCJTIWXGFOXFM-RBUKOAKNSA-N
MW386.41 g/mol
LogP3.41
Rot. Bonds2

About (3S,5S)-3-(4-hydroxyphenyl)-5-(1H-imidazol-5-yl)spiro[cyclohexane-4,2'-indene]-1,1',3'-trione

(3S,5S)-3-(4-hydroxyphenyl)-5-(1H-imidazol-5-yl)spiro[cyclohexane-4,2'-indene]-1,1',3'-trione (PubChem CID 45484005) has the molecular formula C23H18N2O4 and a molecular weight of 386.41 g/mol. Its IUPAC name is (3S,5S)-3-(4-hydroxyphenyl)-5-(1H-imidazol-5-yl)spiro[cyclohexane-4,2'-indene]-1,1',3'-trione.

Molecular Properties

Compound Name(3S,5S)-3-(4-hydroxyphenyl)-5-(1H-imidazol-5-yl)spiro[cyclohexane-4,2'-indene]-1,1',3'-trione
PubChem CID45484005
Molecular FormulaC23H18N2O4
Molecular Weight386.41 g/mol
Exact Mass386.13
IUPAC Name(3S,5S)-3-(4-hydroxyphenyl)-5-(1H-imidazol-5-yl)spiro[cyclohexane-4,2'-indene]-1,1',3'-trione
SMILESO=C1C[C@H](c2cnc[nH]2)C2(C(=O)c3ccccc3C2=O)[C@H](c2ccc(O)cc2)C1
InChIInChI=1S/C23H18N2O4/c26-14-7-5-13(6-8-14)18-9-15(27)10-19(20-11-24-12-25-20)23(18)21(28)16-3-1-2-4-17(16)22(23)29/h1-8,11-12,18-19,26H,9-10H2,(H,24,25)/t18-,19+/m0/s1
InChIKeyXPCJTIWXGFOXFM-RBUKOAKNSA-N
XLogP3.41
TPSA100.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-(4-hydroxyphenyl)-5-(1H-imidazol-5-yl)spiro[cyclohexane-4,2'-indene]-1,1',3'-trione?
The IUPAC name of (3S,5S)-3-(4-hydroxyphenyl)-5-(1H-imidazol-5-yl)spiro[cyclohexane-4,2'-indene]-1,1',3'-trione (CID 45484005) is (3S,5S)-3-(4-hydroxyphenyl)-5-(1H-imidazol-5-yl)spiro[cyclohexane-4,2'-indene]-1,1',3'-trione.
What is the SMILES notation for (3S,5S)-3-(4-hydroxyphenyl)-5-(1H-imidazol-5-yl)spiro[cyclohexane-4,2'-indene]-1,1',3'-trione?
The canonical SMILES for (3S,5S)-3-(4-hydroxyphenyl)-5-(1H-imidazol-5-yl)spiro[cyclohexane-4,2'-indene]-1,1',3'-trione is O=C1C[C@H](c2cnc[nH]2)C2(C(=O)c3ccccc3C2=O)[C@H](c2ccc(O)cc2)C1.
What is the InChIKey of (3S,5S)-3-(4-hydroxyphenyl)-5-(1H-imidazol-5-yl)spiro[cyclohexane-4,2'-indene]-1,1',3'-trione?
The InChIKey is XPCJTIWXGFOXFM-RBUKOAKNSA-N. The full InChI is InChI=1S/C23H18N2O4/c26-14-7-5-13(6-8-14)18-9-15(27)10-19(20-11-24-12-25-20)23(18)21(28)16-3-1-2-4-17(16)22(23)29/h1-8,11-12,18-19,26H,9-10H2,(H,24,25)/t18-,19+/m0/s1.
What are the key properties of (3S,5S)-3-(4-hydroxyphenyl)-5-(1H-imidazol-5-yl)spiro[cyclohexane-4,2'-indene]-1,1',3'-trione?
(3S,5S)-3-(4-hydroxyphenyl)-5-(1H-imidazol-5-yl)spiro[cyclohexane-4,2'-indene]-1,1',3'-trione has a molecular weight of 386.41 g/mol, XLogP of 3.41, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-(4-hydroxyphenyl)-5-(1H-imidazol-5-yl)spiro[cyclohexane-4,2'-indene]-1,1',3'-trione is sourced from PubChem (CID 45484005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).