(2S,3R,8aR)-2-(4-bromophenyl)-3-(2,2-dimethylpropanoyl)-1',3'-dioxospiro[3,8a-dihydro-2H-indolizine-1,2'-indene]-6-carbonitrile

C28H23BrN2O3 — CID 51439920

IUPAC(2S,3R,8aR)-2-(4-bromophenyl)-3-(2,2-dimethylpropanoyl)-1',3'-dioxospiro[3,8a-dihydro-2H-indolizine-1,2'-indene]-6-carbonitrile
SMILESCC(C)(C)C(=O)[C@H]1[C@@H](c2ccc(Br)cc2)C2(C(=O)c3ccccc3C2=O)[C@H]2C=CC(C#N)=CN12
InChIInChI=1S/C28H23BrN2O3/c1-27(2,3)26(34)23-22(17-9-11-18(29)12-10-17)28(21-13-8-16(14-30)15-31(21)23)24(32)19-6-4-5-7-20(19)25(28)33/h4-13,15,21-23H,1-3H3/t21-,22-,23-/m1/s1
InChIKeyBAHWTZLXOWHIGV-DNVJHFABSA-N
MW515.41 g/mol
LogP5.24
Rot. Bonds2

About (2S,3R,8aR)-2-(4-bromophenyl)-3-(2,2-dimethylpropanoyl)-1',3'-dioxospiro[3,8a-dihydro-2H-indolizine-1,2'-indene]-6-carbonitrile

(2S,3R,8aR)-2-(4-bromophenyl)-3-(2,2-dimethylpropanoyl)-1',3'-dioxospiro[3,8a-dihydro-2H-indolizine-1,2'-indene]-6-carbonitrile (PubChem CID 51439920) has the molecular formula C28H23BrN2O3 and a molecular weight of 515.41 g/mol. Its IUPAC name is (2S,3R,8aR)-2-(4-bromophenyl)-3-(2,2-dimethylpropanoyl)-1',3'-dioxospiro[3,8a-dihydro-2H-indolizine-1,2'-indene]-6-carbonitrile.

Molecular Properties

Compound Name(2S,3R,8aR)-2-(4-bromophenyl)-3-(2,2-dimethylpropanoyl)-1',3'-dioxospiro[3,8a-dihydro-2H-indolizine-1,2'-indene]-6-carbonitrile
PubChem CID51439920
Molecular FormulaC28H23BrN2O3
Molecular Weight515.41 g/mol
Exact Mass514.09
IUPAC Name(2S,3R,8aR)-2-(4-bromophenyl)-3-(2,2-dimethylpropanoyl)-1',3'-dioxospiro[3,8a-dihydro-2H-indolizine-1,2'-indene]-6-carbonitrile
SMILESCC(C)(C)C(=O)[C@H]1[C@@H](c2ccc(Br)cc2)C2(C(=O)c3ccccc3C2=O)[C@H]2C=CC(C#N)=CN12
InChIInChI=1S/C28H23BrN2O3/c1-27(2,3)26(34)23-22(17-9-11-18(29)12-10-17)28(21-13-8-16(14-30)15-31(21)23)24(32)19-6-4-5-7-20(19)25(28)33/h4-13,15,21-23H,1-3H3/t21-,22-,23-/m1/s1
InChIKeyBAHWTZLXOWHIGV-DNVJHFABSA-N
XLogP5.24
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.41
LogP ≤ 55.24
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 (2S,3R,8aR)-2-(4-bromophenyl)-3-(2,2-dimethylpropanoyl)-1',3'-dioxospiro[3,8a-dihydro-2H-indolizine-1,2'-indene]-6-carbonitrile?
The IUPAC name of (2S,3R,8aR)-2-(4-bromophenyl)-3-(2,2-dimethylpropanoyl)-1',3'-dioxospiro[3,8a-dihydro-2H-indolizine-1,2'-indene]-6-carbonitrile (CID 51439920) is (2S,3R,8aR)-2-(4-bromophenyl)-3-(2,2-dimethylpropanoyl)-1',3'-dioxospiro[3,8a-dihydro-2H-indolizine-1,2'-indene]-6-carbonitrile.
What is the SMILES notation for (2S,3R,8aR)-2-(4-bromophenyl)-3-(2,2-dimethylpropanoyl)-1',3'-dioxospiro[3,8a-dihydro-2H-indolizine-1,2'-indene]-6-carbonitrile?
The canonical SMILES for (2S,3R,8aR)-2-(4-bromophenyl)-3-(2,2-dimethylpropanoyl)-1',3'-dioxospiro[3,8a-dihydro-2H-indolizine-1,2'-indene]-6-carbonitrile is CC(C)(C)C(=O)[C@H]1[C@@H](c2ccc(Br)cc2)C2(C(=O)c3ccccc3C2=O)[C@H]2C=CC(C#N)=CN12.
What is the InChIKey of (2S,3R,8aR)-2-(4-bromophenyl)-3-(2,2-dimethylpropanoyl)-1',3'-dioxospiro[3,8a-dihydro-2H-indolizine-1,2'-indene]-6-carbonitrile?
The InChIKey is BAHWTZLXOWHIGV-DNVJHFABSA-N. The full InChI is InChI=1S/C28H23BrN2O3/c1-27(2,3)26(34)23-22(17-9-11-18(29)12-10-17)28(21-13-8-16(14-30)15-31(21)23)24(32)19-6-4-5-7-20(19)25(28)33/h4-13,15,21-23H,1-3H3/t21-,22-,23-/m1/s1.
What are the key properties of (2S,3R,8aR)-2-(4-bromophenyl)-3-(2,2-dimethylpropanoyl)-1',3'-dioxospiro[3,8a-dihydro-2H-indolizine-1,2'-indene]-6-carbonitrile?
(2S,3R,8aR)-2-(4-bromophenyl)-3-(2,2-dimethylpropanoyl)-1',3'-dioxospiro[3,8a-dihydro-2H-indolizine-1,2'-indene]-6-carbonitrile has a molecular weight of 515.41 g/mol, XLogP of 5.24, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,8aR)-2-(4-bromophenyl)-3-(2,2-dimethylpropanoyl)-1',3'-dioxospiro[3,8a-dihydro-2H-indolizine-1,2'-indene]-6-carbonitrile is sourced from PubChem (CID 51439920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).