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

C19H17N3O6 — CID 648703

IUPACmethyl 6'-amino-5'-cyano-2'-(2-methoxy-2-oxoethyl)-1-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate
SMILESCOC(=O)CC1=C(C(=O)OC)C2(C(=O)N(C)c3ccccc32)C(C#N)=C(N)O1
InChIInChI=1S/C19H17N3O6/c1-22-12-7-5-4-6-10(12)19(18(22)25)11(9-20)16(21)28-13(8-14(23)26-2)15(19)17(24)27-3/h4-7H,8,21H2,1-3H3
InChIKeyKCCAWKKEIAPNEX-UHFFFAOYSA-N
MW383.36 g/mol
LogP0.62
Rot. Bonds3

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

methyl 6'-amino-5'-cyano-2'-(2-methoxy-2-oxoethyl)-1-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate (PubChem CID 648703) 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)-1-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate.

Molecular Properties

Compound Namemethyl 6'-amino-5'-cyano-2'-(2-methoxy-2-oxoethyl)-1-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate
PubChem CID648703
Molecular FormulaC19H17N3O6
Molecular Weight383.36 g/mol
Exact Mass383.11
IUPAC Namemethyl 6'-amino-5'-cyano-2'-(2-methoxy-2-oxoethyl)-1-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate
SMILESCOC(=O)CC1=C(C(=O)OC)C2(C(=O)N(C)c3ccccc32)C(C#N)=C(N)O1
InChIInChI=1S/C19H17N3O6/c1-22-12-7-5-4-6-10(12)19(18(22)25)11(9-20)16(21)28-13(8-14(23)26-2)15(19)17(24)27-3/h4-7H,8,21H2,1-3H3
InChIKeyKCCAWKKEIAPNEX-UHFFFAOYSA-N
XLogP0.62
TPSA131.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.36
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6'-amino-5'-cyano-2'-(2-methoxy-2-oxoethyl)-1-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate?
The IUPAC name of methyl 6'-amino-5'-cyano-2'-(2-methoxy-2-oxoethyl)-1-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate (CID 648703) is methyl 6'-amino-5'-cyano-2'-(2-methoxy-2-oxoethyl)-1-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate.
What is the SMILES notation for methyl 6'-amino-5'-cyano-2'-(2-methoxy-2-oxoethyl)-1-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate?
The canonical SMILES for methyl 6'-amino-5'-cyano-2'-(2-methoxy-2-oxoethyl)-1-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate is COC(=O)CC1=C(C(=O)OC)C2(C(=O)N(C)c3ccccc32)C(C#N)=C(N)O1.
What is the InChIKey of methyl 6'-amino-5'-cyano-2'-(2-methoxy-2-oxoethyl)-1-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate?
The InChIKey is KCCAWKKEIAPNEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O6/c1-22-12-7-5-4-6-10(12)19(18(22)25)11(9-20)16(21)28-13(8-14(23)26-2)15(19)17(24)27-3/h4-7H,8,21H2,1-3H3.
What are the key properties of methyl 6'-amino-5'-cyano-2'-(2-methoxy-2-oxoethyl)-1-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate?
methyl 6'-amino-5'-cyano-2'-(2-methoxy-2-oxoethyl)-1-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate has a molecular weight of 383.36 g/mol, XLogP of 0.62, 3 rotatable bonds, 1 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)-1-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate is sourced from PubChem (CID 648703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).