propan-2-yl 6'-amino-5'-cyano-1,2'-dimethyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate

C19H19N3O4 — CID 3156115

IUPACpropan-2-yl 6'-amino-5'-cyano-1,2'-dimethyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C2(C(=O)N(C)c3ccccc32)C(C#N)=C(N)O1
InChIInChI=1S/C19H19N3O4/c1-10(2)25-17(23)15-11(3)26-16(21)13(9-20)19(15)12-7-5-6-8-14(12)22(4)18(19)24/h5-8,10H,21H2,1-4H3
InChIKeyNYTKFQOAWGTHMY-UHFFFAOYSA-N
MW353.38 g/mol
LogP1.85
Rot. Bonds2

About propan-2-yl 6'-amino-5'-cyano-1,2'-dimethyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate

propan-2-yl 6'-amino-5'-cyano-1,2'-dimethyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate (PubChem CID 3156115) has the molecular formula C19H19N3O4 and a molecular weight of 353.38 g/mol. Its IUPAC name is propan-2-yl 6'-amino-5'-cyano-1,2'-dimethyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 6'-amino-5'-cyano-1,2'-dimethyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate
PubChem CID3156115
Molecular FormulaC19H19N3O4
Molecular Weight353.38 g/mol
Exact Mass353.14
IUPAC Namepropan-2-yl 6'-amino-5'-cyano-1,2'-dimethyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C2(C(=O)N(C)c3ccccc32)C(C#N)=C(N)O1
InChIInChI=1S/C19H19N3O4/c1-10(2)25-17(23)15-11(3)26-16(21)13(9-20)19(15)12-7-5-6-8-14(12)22(4)18(19)24/h5-8,10H,21H2,1-4H3
InChIKeyNYTKFQOAWGTHMY-UHFFFAOYSA-N
XLogP1.85
TPSA105.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6'-amino-5'-cyano-1,2'-dimethyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate?
The IUPAC name of propan-2-yl 6'-amino-5'-cyano-1,2'-dimethyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate (CID 3156115) is propan-2-yl 6'-amino-5'-cyano-1,2'-dimethyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate.
What is the SMILES notation for propan-2-yl 6'-amino-5'-cyano-1,2'-dimethyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate?
The canonical SMILES for propan-2-yl 6'-amino-5'-cyano-1,2'-dimethyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate is CC1=C(C(=O)OC(C)C)C2(C(=O)N(C)c3ccccc32)C(C#N)=C(N)O1.
What is the InChIKey of propan-2-yl 6'-amino-5'-cyano-1,2'-dimethyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate?
The InChIKey is NYTKFQOAWGTHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4/c1-10(2)25-17(23)15-11(3)26-16(21)13(9-20)19(15)12-7-5-6-8-14(12)22(4)18(19)24/h5-8,10H,21H2,1-4H3.
What are the key properties of propan-2-yl 6'-amino-5'-cyano-1,2'-dimethyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate?
propan-2-yl 6'-amino-5'-cyano-1,2'-dimethyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate has a molecular weight of 353.38 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6'-amino-5'-cyano-1,2'-dimethyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate is sourced from PubChem (CID 3156115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).