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

C24H19NO3 — CID 11187806

IUPAC(3S,5S)-3-phenyl-5-(1H-pyrrol-2-yl)spiro[cyclohexane-4,2'-indene]-1,1',3'-trione
SMILESO=C1C[C@H](c2ccc[nH]2)C2(C(=O)c3ccccc3C2=O)[C@H](c2ccccc2)C1
InChIInChI=1S/C24H19NO3/c26-16-13-19(15-7-2-1-3-8-15)24(20(14-16)21-11-6-12-25-21)22(27)17-9-4-5-10-18(17)23(24)28/h1-12,19-20,25H,13-14H2/t19-,20+/m0/s1
InChIKeyUGWBTWORQFBDOG-VQTJNVASSA-N
MW369.42 g/mol
LogP4.31
Rot. Bonds2

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

(3S,5S)-3-phenyl-5-(1H-pyrrol-2-yl)spiro[cyclohexane-4,2'-indene]-1,1',3'-trione (PubChem CID 11187806) has the molecular formula C24H19NO3 and a molecular weight of 369.42 g/mol. Its IUPAC name is (3S,5S)-3-phenyl-5-(1H-pyrrol-2-yl)spiro[cyclohexane-4,2'-indene]-1,1',3'-trione.

Molecular Properties

Compound Name(3S,5S)-3-phenyl-5-(1H-pyrrol-2-yl)spiro[cyclohexane-4,2'-indene]-1,1',3'-trione
PubChem CID11187806
Molecular FormulaC24H19NO3
Molecular Weight369.42 g/mol
Exact Mass369.14
IUPAC Name(3S,5S)-3-phenyl-5-(1H-pyrrol-2-yl)spiro[cyclohexane-4,2'-indene]-1,1',3'-trione
SMILESO=C1C[C@H](c2ccc[nH]2)C2(C(=O)c3ccccc3C2=O)[C@H](c2ccccc2)C1
InChIInChI=1S/C24H19NO3/c26-16-13-19(15-7-2-1-3-8-15)24(20(14-16)21-11-6-12-25-21)22(27)17-9-4-5-10-18(17)23(24)28/h1-12,19-20,25H,13-14H2/t19-,20+/m0/s1
InChIKeyUGWBTWORQFBDOG-VQTJNVASSA-N
XLogP4.31
TPSA67.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-phenyl-5-(1H-pyrrol-2-yl)spiro[cyclohexane-4,2'-indene]-1,1',3'-trione?
The IUPAC name of (3S,5S)-3-phenyl-5-(1H-pyrrol-2-yl)spiro[cyclohexane-4,2'-indene]-1,1',3'-trione (CID 11187806) is (3S,5S)-3-phenyl-5-(1H-pyrrol-2-yl)spiro[cyclohexane-4,2'-indene]-1,1',3'-trione.
What is the SMILES notation for (3S,5S)-3-phenyl-5-(1H-pyrrol-2-yl)spiro[cyclohexane-4,2'-indene]-1,1',3'-trione?
The canonical SMILES for (3S,5S)-3-phenyl-5-(1H-pyrrol-2-yl)spiro[cyclohexane-4,2'-indene]-1,1',3'-trione is O=C1C[C@H](c2ccc[nH]2)C2(C(=O)c3ccccc3C2=O)[C@H](c2ccccc2)C1.
What is the InChIKey of (3S,5S)-3-phenyl-5-(1H-pyrrol-2-yl)spiro[cyclohexane-4,2'-indene]-1,1',3'-trione?
The InChIKey is UGWBTWORQFBDOG-VQTJNVASSA-N. The full InChI is InChI=1S/C24H19NO3/c26-16-13-19(15-7-2-1-3-8-15)24(20(14-16)21-11-6-12-25-21)22(27)17-9-4-5-10-18(17)23(24)28/h1-12,19-20,25H,13-14H2/t19-,20+/m0/s1.
What are the key properties of (3S,5S)-3-phenyl-5-(1H-pyrrol-2-yl)spiro[cyclohexane-4,2'-indene]-1,1',3'-trione?
(3S,5S)-3-phenyl-5-(1H-pyrrol-2-yl)spiro[cyclohexane-4,2'-indene]-1,1',3'-trione has a molecular weight of 369.42 g/mol, XLogP of 4.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-phenyl-5-(1H-pyrrol-2-yl)spiro[cyclohexane-4,2'-indene]-1,1',3'-trione is sourced from PubChem (CID 11187806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).