methyl 2-(2'-amino-3'-cyano-6,6-dimethyl-2,4-dioxospiro[5,7-dihydroindole-3,4'-chromene]-1-yl)acetate

C22H21N3O5 — CID 2966409

IUPACmethyl 2-(2'-amino-3'-cyano-6,6-dimethyl-2,4-dioxospiro[5,7-dihydroindole-3,4'-chromene]-1-yl)acetate
SMILESCOC(=O)CN1C(=O)C2(C(C#N)=C(N)Oc3ccccc32)C2=C1CC(C)(C)CC2=O
InChIInChI=1S/C22H21N3O5/c1-21(2)8-14-18(15(26)9-21)22(20(28)25(14)11-17(27)29-3)12-6-4-5-7-16(12)30-19(24)13(22)10-23/h4-7H,8-9,11,24H2,1-3H3
InChIKeyYQIAHEBXTRVUMS-UHFFFAOYSA-N
MW407.43 g/mol
LogP1.67
Rot. Bonds2

About methyl 2-(2'-amino-3'-cyano-6,6-dimethyl-2,4-dioxospiro[5,7-dihydroindole-3,4'-chromene]-1-yl)acetate

methyl 2-(2'-amino-3'-cyano-6,6-dimethyl-2,4-dioxospiro[5,7-dihydroindole-3,4'-chromene]-1-yl)acetate (PubChem CID 2966409) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is methyl 2-(2'-amino-3'-cyano-6,6-dimethyl-2,4-dioxospiro[5,7-dihydroindole-3,4'-chromene]-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(2'-amino-3'-cyano-6,6-dimethyl-2,4-dioxospiro[5,7-dihydroindole-3,4'-chromene]-1-yl)acetate
PubChem CID2966409
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC Namemethyl 2-(2'-amino-3'-cyano-6,6-dimethyl-2,4-dioxospiro[5,7-dihydroindole-3,4'-chromene]-1-yl)acetate
SMILESCOC(=O)CN1C(=O)C2(C(C#N)=C(N)Oc3ccccc32)C2=C1CC(C)(C)CC2=O
InChIInChI=1S/C22H21N3O5/c1-21(2)8-14-18(15(26)9-21)22(20(28)25(14)11-17(27)29-3)12-6-4-5-7-16(12)30-19(24)13(22)10-23/h4-7H,8-9,11,24H2,1-3H3
InChIKeyYQIAHEBXTRVUMS-UHFFFAOYSA-N
XLogP1.67
TPSA122.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2'-amino-3'-cyano-6,6-dimethyl-2,4-dioxospiro[5,7-dihydroindole-3,4'-chromene]-1-yl)acetate?
The IUPAC name of methyl 2-(2'-amino-3'-cyano-6,6-dimethyl-2,4-dioxospiro[5,7-dihydroindole-3,4'-chromene]-1-yl)acetate (CID 2966409) is methyl 2-(2'-amino-3'-cyano-6,6-dimethyl-2,4-dioxospiro[5,7-dihydroindole-3,4'-chromene]-1-yl)acetate.
What is the SMILES notation for methyl 2-(2'-amino-3'-cyano-6,6-dimethyl-2,4-dioxospiro[5,7-dihydroindole-3,4'-chromene]-1-yl)acetate?
The canonical SMILES for methyl 2-(2'-amino-3'-cyano-6,6-dimethyl-2,4-dioxospiro[5,7-dihydroindole-3,4'-chromene]-1-yl)acetate is COC(=O)CN1C(=O)C2(C(C#N)=C(N)Oc3ccccc32)C2=C1CC(C)(C)CC2=O.
What is the InChIKey of methyl 2-(2'-amino-3'-cyano-6,6-dimethyl-2,4-dioxospiro[5,7-dihydroindole-3,4'-chromene]-1-yl)acetate?
The InChIKey is YQIAHEBXTRVUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5/c1-21(2)8-14-18(15(26)9-21)22(20(28)25(14)11-17(27)29-3)12-6-4-5-7-16(12)30-19(24)13(22)10-23/h4-7H,8-9,11,24H2,1-3H3.
What are the key properties of methyl 2-(2'-amino-3'-cyano-6,6-dimethyl-2,4-dioxospiro[5,7-dihydroindole-3,4'-chromene]-1-yl)acetate?
methyl 2-(2'-amino-3'-cyano-6,6-dimethyl-2,4-dioxospiro[5,7-dihydroindole-3,4'-chromene]-1-yl)acetate has a molecular weight of 407.43 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2'-amino-3'-cyano-6,6-dimethyl-2,4-dioxospiro[5,7-dihydroindole-3,4'-chromene]-1-yl)acetate is sourced from PubChem (CID 2966409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).