methyl 2-(2'-amino-3'-cyano-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-1-yl)acetate

C20H15N3O6 — CID 3236699

IUPACmethyl 2-(2'-amino-3'-cyano-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-1-yl)acetate
SMILESCOC(=O)CN1C(=O)C2(C(C#N)=C(N)Oc3cc(C)oc(=O)c32)c2ccccc21
InChIInChI=1S/C20H15N3O6/c1-10-7-14-16(18(25)28-10)20(12(8-21)17(22)29-14)11-5-3-4-6-13(11)23(19(20)26)9-15(24)27-2/h3-7H,9,22H2,1-2H3
InChIKeyJUAOZELYSGPETN-UHFFFAOYSA-N
MW393.36 g/mol
LogP0.84
Rot. Bonds2

About methyl 2-(2'-amino-3'-cyano-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-1-yl)acetate

methyl 2-(2'-amino-3'-cyano-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-1-yl)acetate (PubChem CID 3236699) has the molecular formula C20H15N3O6 and a molecular weight of 393.36 g/mol. Its IUPAC name is methyl 2-(2'-amino-3'-cyano-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(2'-amino-3'-cyano-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-1-yl)acetate
PubChem CID3236699
Molecular FormulaC20H15N3O6
Molecular Weight393.36 g/mol
Exact Mass393.10
IUPAC Namemethyl 2-(2'-amino-3'-cyano-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-1-yl)acetate
SMILESCOC(=O)CN1C(=O)C2(C(C#N)=C(N)Oc3cc(C)oc(=O)c32)c2ccccc21
InChIInChI=1S/C20H15N3O6/c1-10-7-14-16(18(25)28-10)20(12(8-21)17(22)29-14)11-5-3-4-6-13(11)23(19(20)26)9-15(24)27-2/h3-7H,9,22H2,1-2H3
InChIKeyJUAOZELYSGPETN-UHFFFAOYSA-N
XLogP0.84
TPSA135.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.36
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2'-amino-3'-cyano-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-1-yl)acetate?
The IUPAC name of methyl 2-(2'-amino-3'-cyano-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-1-yl)acetate (CID 3236699) is methyl 2-(2'-amino-3'-cyano-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-1-yl)acetate.
What is the SMILES notation for methyl 2-(2'-amino-3'-cyano-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-1-yl)acetate?
The canonical SMILES for methyl 2-(2'-amino-3'-cyano-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-1-yl)acetate is COC(=O)CN1C(=O)C2(C(C#N)=C(N)Oc3cc(C)oc(=O)c32)c2ccccc21.
What is the InChIKey of methyl 2-(2'-amino-3'-cyano-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-1-yl)acetate?
The InChIKey is JUAOZELYSGPETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O6/c1-10-7-14-16(18(25)28-10)20(12(8-21)17(22)29-14)11-5-3-4-6-13(11)23(19(20)26)9-15(24)27-2/h3-7H,9,22H2,1-2H3.
What are the key properties of methyl 2-(2'-amino-3'-cyano-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-1-yl)acetate?
methyl 2-(2'-amino-3'-cyano-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-1-yl)acetate has a molecular weight of 393.36 g/mol, XLogP of 0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2'-amino-3'-cyano-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-1-yl)acetate is sourced from PubChem (CID 3236699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).