methyl 6'-amino-5'-cyano-2'-(2-methoxy-2-oxoethyl)-7-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate

C19H17N3O6 — CID 667317

IUPACmethyl 6'-amino-5'-cyano-2'-(2-methoxy-2-oxoethyl)-7-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
SMILESCOC(=O)CC1=C(C(=O)OC)C2(C(=O)Nc3c(C)cccc32)C(C#N)=C(N)O1
InChIInChI=1S/C19H17N3O6/c1-9-5-4-6-10-15(9)22-18(25)19(10)11(8-20)16(21)28-12(7-13(23)26-2)14(19)17(24)27-3/h4-6H,7,21H2,1-3H3,(H,22,25)
InChIKeyJADDKAPOHCBALS-UHFFFAOYSA-N
MW383.36 g/mol
LogP0.90
Rot. Bonds3

About methyl 6'-amino-5'-cyano-2'-(2-methoxy-2-oxoethyl)-7-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate

methyl 6'-amino-5'-cyano-2'-(2-methoxy-2-oxoethyl)-7-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate (PubChem CID 667317) has the molecular formula C19H17N3O6 and a molecular weight of 383.36 g/mol. Its IUPAC name is methyl 6'-amino-5'-cyano-2'-(2-methoxy-2-oxoethyl)-7-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate.

Molecular Properties

Compound Namemethyl 6'-amino-5'-cyano-2'-(2-methoxy-2-oxoethyl)-7-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
PubChem CID667317
Molecular FormulaC19H17N3O6
Molecular Weight383.36 g/mol
Exact Mass383.11
IUPAC Namemethyl 6'-amino-5'-cyano-2'-(2-methoxy-2-oxoethyl)-7-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
SMILESCOC(=O)CC1=C(C(=O)OC)C2(C(=O)Nc3c(C)cccc32)C(C#N)=C(N)O1
InChIInChI=1S/C19H17N3O6/c1-9-5-4-6-10-15(9)22-18(25)19(10)11(8-20)16(21)28-12(7-13(23)26-2)14(19)17(24)27-3/h4-6H,7,21H2,1-3H3,(H,22,25)
InChIKeyJADDKAPOHCBALS-UHFFFAOYSA-N
XLogP0.90
TPSA140.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.36
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 6'-amino-5'-cyano-2'-(2-methoxy-2-oxoethyl)-7-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate?
The IUPAC name of methyl 6'-amino-5'-cyano-2'-(2-methoxy-2-oxoethyl)-7-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate (CID 667317) is methyl 6'-amino-5'-cyano-2'-(2-methoxy-2-oxoethyl)-7-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate.
What is the SMILES notation for methyl 6'-amino-5'-cyano-2'-(2-methoxy-2-oxoethyl)-7-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate?
The canonical SMILES for methyl 6'-amino-5'-cyano-2'-(2-methoxy-2-oxoethyl)-7-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate is COC(=O)CC1=C(C(=O)OC)C2(C(=O)Nc3c(C)cccc32)C(C#N)=C(N)O1.
What is the InChIKey of methyl 6'-amino-5'-cyano-2'-(2-methoxy-2-oxoethyl)-7-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate?
The InChIKey is JADDKAPOHCBALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O6/c1-9-5-4-6-10-15(9)22-18(25)19(10)11(8-20)16(21)28-12(7-13(23)26-2)14(19)17(24)27-3/h4-6H,7,21H2,1-3H3,(H,22,25).
What are the key properties of methyl 6'-amino-5'-cyano-2'-(2-methoxy-2-oxoethyl)-7-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate?
methyl 6'-amino-5'-cyano-2'-(2-methoxy-2-oxoethyl)-7-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate has a molecular weight of 383.36 g/mol, XLogP of 0.90, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6'-amino-5'-cyano-2'-(2-methoxy-2-oxoethyl)-7-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate is sourced from PubChem (CID 667317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).