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

C19H19N3O4 — CID 2733042

IUPACtert-butyl 6'-amino-5'-cyano-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
SMILESCC1=C(C(=O)OC(C)(C)C)C2(C(=O)Nc3ccccc32)C(C#N)=C(N)O1
InChIInChI=1S/C19H19N3O4/c1-10-14(16(23)26-18(2,3)4)19(12(9-20)15(21)25-10)11-7-5-6-8-13(11)22-17(19)24/h5-8H,21H2,1-4H3,(H,22,24)
InChIKeyNLJMEINOAREEBA-UHFFFAOYSA-N
MW353.38 g/mol
LogP2.22
Rot. Bonds1

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

tert-butyl 6'-amino-5'-cyano-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate (PubChem CID 2733042) has the molecular formula C19H19N3O4 and a molecular weight of 353.38 g/mol. Its IUPAC name is tert-butyl 6'-amino-5'-cyano-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate.

Molecular Properties

Compound Nametert-butyl 6'-amino-5'-cyano-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
PubChem CID2733042
Molecular FormulaC19H19N3O4
Molecular Weight353.38 g/mol
Exact Mass353.14
IUPAC Nametert-butyl 6'-amino-5'-cyano-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
SMILESCC1=C(C(=O)OC(C)(C)C)C2(C(=O)Nc3ccccc32)C(C#N)=C(N)O1
InChIInChI=1S/C19H19N3O4/c1-10-14(16(23)26-18(2,3)4)19(12(9-20)15(21)25-10)11-7-5-6-8-13(11)22-17(19)24/h5-8H,21H2,1-4H3,(H,22,24)
InChIKeyNLJMEINOAREEBA-UHFFFAOYSA-N
XLogP2.22
TPSA114.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6'-amino-5'-cyano-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate?
The IUPAC name of tert-butyl 6'-amino-5'-cyano-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate (CID 2733042) is tert-butyl 6'-amino-5'-cyano-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate.
What is the SMILES notation for tert-butyl 6'-amino-5'-cyano-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate?
The canonical SMILES for tert-butyl 6'-amino-5'-cyano-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate is CC1=C(C(=O)OC(C)(C)C)C2(C(=O)Nc3ccccc32)C(C#N)=C(N)O1.
What is the InChIKey of tert-butyl 6'-amino-5'-cyano-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate?
The InChIKey is NLJMEINOAREEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4/c1-10-14(16(23)26-18(2,3)4)19(12(9-20)15(21)25-10)11-7-5-6-8-13(11)22-17(19)24/h5-8H,21H2,1-4H3,(H,22,24).
What are the key properties of tert-butyl 6'-amino-5'-cyano-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate?
tert-butyl 6'-amino-5'-cyano-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate has a molecular weight of 353.38 g/mol, XLogP of 2.22, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6'-amino-5'-cyano-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate is sourced from PubChem (CID 2733042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).