tert-butyl 2-(2'-amino-3'-cyano-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-1-yl)acetate

C26H21N3O6 — CID 17273140

IUPACtert-butyl 2-(2'-amino-3'-cyano-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-1-yl)acetate
SMILESCC(C)(C)OC(=O)CN1C(=O)C2(C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)c2ccccc21
InChIInChI=1S/C26H21N3O6/c1-25(2,3)35-19(30)13-29-17-10-6-5-9-15(17)26(24(29)32)16(12-27)22(28)34-21-14-8-4-7-11-18(14)33-23(31)20(21)26/h4-11H,13,28H2,1-3H3
InChIKeyZZHDTTTYKIKDRJ-UHFFFAOYSA-N
MW471.47 g/mol
LogP2.85
Rot. Bonds2

About tert-butyl 2-(2'-amino-3'-cyano-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-1-yl)acetate

tert-butyl 2-(2'-amino-3'-cyano-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-1-yl)acetate (PubChem CID 17273140) has the molecular formula C26H21N3O6 and a molecular weight of 471.47 g/mol. Its IUPAC name is tert-butyl 2-(2'-amino-3'-cyano-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-1-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(2'-amino-3'-cyano-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-1-yl)acetate
PubChem CID17273140
Molecular FormulaC26H21N3O6
Molecular Weight471.47 g/mol
Exact Mass471.14
IUPAC Nametert-butyl 2-(2'-amino-3'-cyano-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-1-yl)acetate
SMILESCC(C)(C)OC(=O)CN1C(=O)C2(C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)c2ccccc21
InChIInChI=1S/C26H21N3O6/c1-25(2,3)35-19(30)13-29-17-10-6-5-9-15(17)26(24(29)32)16(12-27)22(28)34-21-14-8-4-7-11-18(14)33-23(31)20(21)26/h4-11H,13,28H2,1-3H3
InChIKeyZZHDTTTYKIKDRJ-UHFFFAOYSA-N
XLogP2.85
TPSA135.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.47
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

(3S)-2'-amino-1-ethyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile
CID 7348379
(3S)-2'-amino-2,5'-dioxo-1-propylspiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile
CID 41281756
(3R)-2'-amino-1-butyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile
CID 41281761
(3R)-2'-amino-2,5'-dioxo-1-prop-2-enylspiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile
CID 1215539
(3R)-1-acetyl-2'-amino-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile
CID 1216359
ethyl 6'-amino-5'-cyano-2'-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate
CID 17273129
methyl 2-[(3S)-2'-amino-3'-cyano-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-1-yl]acetate
CID 1272609
methyl 2-[6-amino-5-cyano-3-(4-methylphenyl)-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-1'-yl]acetate
CID 3649430
methyl 2'-amino-1-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carboxylate
CID 3642232
2-(6-amino-5-cyano-3-methyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-1'-yl)acetamide
CID 3764269
methyl 2-(6-amino-5-cyano-2'-oxo-3-thiophen-2-ylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-1'-yl)acetate
CID 3235943
methyl 6'-amino-5-bromo-5'-cyano-2'-(2-methoxy-2-oxoethyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate
CID 17273117

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2'-amino-3'-cyano-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-1-yl)acetate?
The IUPAC name of tert-butyl 2-(2'-amino-3'-cyano-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-1-yl)acetate (CID 17273140) is tert-butyl 2-(2'-amino-3'-cyano-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-1-yl)acetate.
What is the SMILES notation for tert-butyl 2-(2'-amino-3'-cyano-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-1-yl)acetate?
The canonical SMILES for tert-butyl 2-(2'-amino-3'-cyano-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-1-yl)acetate is CC(C)(C)OC(=O)CN1C(=O)C2(C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)c2ccccc21.
What is the InChIKey of tert-butyl 2-(2'-amino-3'-cyano-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-1-yl)acetate?
The InChIKey is ZZHDTTTYKIKDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O6/c1-25(2,3)35-19(30)13-29-17-10-6-5-9-15(17)26(24(29)32)16(12-27)22(28)34-21-14-8-4-7-11-18(14)33-23(31)20(21)26/h4-11H,13,28H2,1-3H3.
What are the key properties of tert-butyl 2-(2'-amino-3'-cyano-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-1-yl)acetate?
tert-butyl 2-(2'-amino-3'-cyano-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-1-yl)acetate has a molecular weight of 471.47 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2'-amino-3'-cyano-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-1-yl)acetate is sourced from PubChem (CID 17273140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).