(2R,3R,8aR)-3-(2,2-dimethylpropanoyl)-1',3'-dioxo-2-phenylspiro[3,8a-dihydro-2H-indolizine-1,2'-indene]-6-carbonitrile

C28H24N2O3 — CID 2010847

IUPAC(2R,3R,8aR)-3-(2,2-dimethylpropanoyl)-1',3'-dioxo-2-phenylspiro[3,8a-dihydro-2H-indolizine-1,2'-indene]-6-carbonitrile
SMILESCC(C)(C)C(=O)[C@H]1[C@H](c2ccccc2)C2(C(=O)c3ccccc3C2=O)[C@H]2C=CC(C#N)=CN12
InChIInChI=1S/C28H24N2O3/c1-27(2,3)26(33)23-22(18-9-5-4-6-10-18)28(21-14-13-17(15-29)16-30(21)23)24(31)19-11-7-8-12-20(19)25(28)32/h4-14,16,21-23H,1-3H3/t21-,22+,23-/m1/s1
InChIKeyUWCPMGXQZNUBJV-XPWALMASSA-N
MW436.51 g/mol
LogP4.48
Rot. Bonds2

About (2R,3R,8aR)-3-(2,2-dimethylpropanoyl)-1',3'-dioxo-2-phenylspiro[3,8a-dihydro-2H-indolizine-1,2'-indene]-6-carbonitrile

(2R,3R,8aR)-3-(2,2-dimethylpropanoyl)-1',3'-dioxo-2-phenylspiro[3,8a-dihydro-2H-indolizine-1,2'-indene]-6-carbonitrile (PubChem CID 2010847) has the molecular formula C28H24N2O3 and a molecular weight of 436.51 g/mol. Its IUPAC name is (2R,3R,8aR)-3-(2,2-dimethylpropanoyl)-1',3'-dioxo-2-phenylspiro[3,8a-dihydro-2H-indolizine-1,2'-indene]-6-carbonitrile.

Molecular Properties

Compound Name(2R,3R,8aR)-3-(2,2-dimethylpropanoyl)-1',3'-dioxo-2-phenylspiro[3,8a-dihydro-2H-indolizine-1,2'-indene]-6-carbonitrile
PubChem CID2010847
Molecular FormulaC28H24N2O3
Molecular Weight436.51 g/mol
Exact Mass436.18
IUPAC Name(2R,3R,8aR)-3-(2,2-dimethylpropanoyl)-1',3'-dioxo-2-phenylspiro[3,8a-dihydro-2H-indolizine-1,2'-indene]-6-carbonitrile
SMILESCC(C)(C)C(=O)[C@H]1[C@H](c2ccccc2)C2(C(=O)c3ccccc3C2=O)[C@H]2C=CC(C#N)=CN12
InChIInChI=1S/C28H24N2O3/c1-27(2,3)26(33)23-22(18-9-5-4-6-10-18)28(21-14-13-17(15-29)16-30(21)23)24(31)19-11-7-8-12-20(19)25(28)32/h4-14,16,21-23H,1-3H3/t21-,22+,23-/m1/s1
InChIKeyUWCPMGXQZNUBJV-XPWALMASSA-N
XLogP4.48
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 54.48
H-Bond Donors ≤ 50
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 (2R,3R,8aR)-3-(2,2-dimethylpropanoyl)-1',3'-dioxo-2-phenylspiro[3,8a-dihydro-2H-indolizine-1,2'-indene]-6-carbonitrile?
The IUPAC name of (2R,3R,8aR)-3-(2,2-dimethylpropanoyl)-1',3'-dioxo-2-phenylspiro[3,8a-dihydro-2H-indolizine-1,2'-indene]-6-carbonitrile (CID 2010847) is (2R,3R,8aR)-3-(2,2-dimethylpropanoyl)-1',3'-dioxo-2-phenylspiro[3,8a-dihydro-2H-indolizine-1,2'-indene]-6-carbonitrile.
What is the SMILES notation for (2R,3R,8aR)-3-(2,2-dimethylpropanoyl)-1',3'-dioxo-2-phenylspiro[3,8a-dihydro-2H-indolizine-1,2'-indene]-6-carbonitrile?
The canonical SMILES for (2R,3R,8aR)-3-(2,2-dimethylpropanoyl)-1',3'-dioxo-2-phenylspiro[3,8a-dihydro-2H-indolizine-1,2'-indene]-6-carbonitrile is CC(C)(C)C(=O)[C@H]1[C@H](c2ccccc2)C2(C(=O)c3ccccc3C2=O)[C@H]2C=CC(C#N)=CN12.
What is the InChIKey of (2R,3R,8aR)-3-(2,2-dimethylpropanoyl)-1',3'-dioxo-2-phenylspiro[3,8a-dihydro-2H-indolizine-1,2'-indene]-6-carbonitrile?
The InChIKey is UWCPMGXQZNUBJV-XPWALMASSA-N. The full InChI is InChI=1S/C28H24N2O3/c1-27(2,3)26(33)23-22(18-9-5-4-6-10-18)28(21-14-13-17(15-29)16-30(21)23)24(31)19-11-7-8-12-20(19)25(28)32/h4-14,16,21-23H,1-3H3/t21-,22+,23-/m1/s1.
What are the key properties of (2R,3R,8aR)-3-(2,2-dimethylpropanoyl)-1',3'-dioxo-2-phenylspiro[3,8a-dihydro-2H-indolizine-1,2'-indene]-6-carbonitrile?
(2R,3R,8aR)-3-(2,2-dimethylpropanoyl)-1',3'-dioxo-2-phenylspiro[3,8a-dihydro-2H-indolizine-1,2'-indene]-6-carbonitrile has a molecular weight of 436.51 g/mol, XLogP of 4.48, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,8aR)-3-(2,2-dimethylpropanoyl)-1',3'-dioxo-2-phenylspiro[3,8a-dihydro-2H-indolizine-1,2'-indene]-6-carbonitrile is sourced from PubChem (CID 2010847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).