methyl 6'-amino-5'-cyano-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate

C16H13N3O4 — CID 2860638

IUPACmethyl 6'-amino-5'-cyano-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
SMILESCOC(=O)C1=C(C)OC(N)=C(C#N)C12C(=O)Nc1ccccc12
InChIInChI=1S/C16H13N3O4/c1-8-12(14(20)22-2)16(10(7-17)13(18)23-8)9-5-3-4-6-11(9)19-15(16)21/h3-6H,18H2,1-2H3,(H,19,21)
InChIKeyVAFPLRVGDUHTRR-UHFFFAOYSA-N
MW311.30 g/mol
LogP1.05
Rot. Bonds1

About methyl 6'-amino-5'-cyano-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate

methyl 6'-amino-5'-cyano-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate (PubChem CID 2860638) has the molecular formula C16H13N3O4 and a molecular weight of 311.30 g/mol. Its IUPAC name is methyl 6'-amino-5'-cyano-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate.

Molecular Properties

Compound Namemethyl 6'-amino-5'-cyano-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
PubChem CID2860638
Molecular FormulaC16H13N3O4
Molecular Weight311.30 g/mol
Exact Mass311.09
IUPAC Namemethyl 6'-amino-5'-cyano-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
SMILESCOC(=O)C1=C(C)OC(N)=C(C#N)C12C(=O)Nc1ccccc12
InChIInChI=1S/C16H13N3O4/c1-8-12(14(20)22-2)16(10(7-17)13(18)23-8)9-5-3-4-6-11(9)19-15(16)21/h3-6H,18H2,1-2H3,(H,19,21)
InChIKeyVAFPLRVGDUHTRR-UHFFFAOYSA-N
XLogP1.05
TPSA114.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 6'-amino-5'-cyano-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate?
The IUPAC name of methyl 6'-amino-5'-cyano-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate (CID 2860638) is methyl 6'-amino-5'-cyano-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate.
What is the SMILES notation for methyl 6'-amino-5'-cyano-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate?
The canonical SMILES for methyl 6'-amino-5'-cyano-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate is COC(=O)C1=C(C)OC(N)=C(C#N)C12C(=O)Nc1ccccc12.
What is the InChIKey of methyl 6'-amino-5'-cyano-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate?
The InChIKey is VAFPLRVGDUHTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4/c1-8-12(14(20)22-2)16(10(7-17)13(18)23-8)9-5-3-4-6-11(9)19-15(16)21/h3-6H,18H2,1-2H3,(H,19,21).
What are the key properties of methyl 6'-amino-5'-cyano-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate?
methyl 6'-amino-5'-cyano-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate has a molecular weight of 311.30 g/mol, XLogP of 1.05, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6'-amino-5'-cyano-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate is sourced from PubChem (CID 2860638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).