methyl 2'-amino-1-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carboxylate

C22H16N2O6 — CID 3642232

IUPACmethyl 2'-amino-1-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carboxylate
SMILESCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)C12C(=O)N(C)c1ccccc12
InChIInChI=1S/C22H16N2O6/c1-24-13-9-5-4-8-12(13)22(21(24)27)15-17(30-18(23)16(22)19(25)28-2)11-7-3-6-10-14(11)29-20(15)26/h3-10H,23H2,1-2H3
InChIKeyBUJTWSCEMZNHOD-UHFFFAOYSA-N
MW404.38 g/mol
LogP1.79
Rot. Bonds1

About methyl 2'-amino-1-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carboxylate

methyl 2'-amino-1-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carboxylate (PubChem CID 3642232) has the molecular formula C22H16N2O6 and a molecular weight of 404.38 g/mol. Its IUPAC name is methyl 2'-amino-1-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carboxylate.

Molecular Properties

Compound Namemethyl 2'-amino-1-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carboxylate
PubChem CID3642232
Molecular FormulaC22H16N2O6
Molecular Weight404.38 g/mol
Exact Mass404.10
IUPAC Namemethyl 2'-amino-1-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carboxylate
SMILESCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)C12C(=O)N(C)c1ccccc12
InChIInChI=1S/C22H16N2O6/c1-24-13-9-5-4-8-12(13)22(21(24)27)15-17(30-18(23)16(22)19(25)28-2)11-7-3-6-10-14(11)29-20(15)26/h3-10H,23H2,1-2H3
InChIKeyBUJTWSCEMZNHOD-UHFFFAOYSA-N
XLogP1.79
TPSA112.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.38
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2'-amino-1-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carboxylate?
The IUPAC name of methyl 2'-amino-1-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carboxylate (CID 3642232) is methyl 2'-amino-1-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carboxylate.
What is the SMILES notation for methyl 2'-amino-1-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carboxylate?
The canonical SMILES for methyl 2'-amino-1-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carboxylate is COC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)C12C(=O)N(C)c1ccccc12.
What is the InChIKey of methyl 2'-amino-1-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carboxylate?
The InChIKey is BUJTWSCEMZNHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O6/c1-24-13-9-5-4-8-12(13)22(21(24)27)15-17(30-18(23)16(22)19(25)28-2)11-7-3-6-10-14(11)29-20(15)26/h3-10H,23H2,1-2H3.
What are the key properties of methyl 2'-amino-1-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carboxylate?
methyl 2'-amino-1-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carboxylate has a molecular weight of 404.38 g/mol, XLogP of 1.79, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2'-amino-1-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carboxylate is sourced from PubChem (CID 3642232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).