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

C19H18BrN3O4 — CID 3125783

IUPACtert-butyl 6'-amino-5-bromo-5'-cyano-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
SMILESCC1=C(C(=O)OC(C)(C)C)C2(C(=O)Nc3ccc(Br)cc32)C(C#N)=C(N)O1
InChIInChI=1S/C19H18BrN3O4/c1-9-14(16(24)27-18(2,3)4)19(12(8-21)15(22)26-9)11-7-10(20)5-6-13(11)23-17(19)25/h5-7H,22H2,1-4H3,(H,23,25)
InChIKeySMRVBAUQWVAIOB-UHFFFAOYSA-N
MW432.27 g/mol
LogP2.98
Rot. Bonds1

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

tert-butyl 6'-amino-5-bromo-5'-cyano-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate (PubChem CID 3125783) has the molecular formula C19H18BrN3O4 and a molecular weight of 432.27 g/mol. Its IUPAC name is tert-butyl 6'-amino-5-bromo-5'-cyano-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate.

Molecular Properties

Compound Nametert-butyl 6'-amino-5-bromo-5'-cyano-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
PubChem CID3125783
Molecular FormulaC19H18BrN3O4
Molecular Weight432.27 g/mol
Exact Mass431.05
IUPAC Nametert-butyl 6'-amino-5-bromo-5'-cyano-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
SMILESCC1=C(C(=O)OC(C)(C)C)C2(C(=O)Nc3ccc(Br)cc32)C(C#N)=C(N)O1
InChIInChI=1S/C19H18BrN3O4/c1-9-14(16(24)27-18(2,3)4)19(12(8-21)15(22)26-9)11-7-10(20)5-6-13(11)23-17(19)25/h5-7H,22H2,1-4H3,(H,23,25)
InChIKeySMRVBAUQWVAIOB-UHFFFAOYSA-N
XLogP2.98
TPSA114.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.27
LogP ≤ 52.98
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-bromo-5'-cyano-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate?
The IUPAC name of tert-butyl 6'-amino-5-bromo-5'-cyano-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate (CID 3125783) is tert-butyl 6'-amino-5-bromo-5'-cyano-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate.
What is the SMILES notation for tert-butyl 6'-amino-5-bromo-5'-cyano-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate?
The canonical SMILES for tert-butyl 6'-amino-5-bromo-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)Nc3ccc(Br)cc32)C(C#N)=C(N)O1.
What is the InChIKey of tert-butyl 6'-amino-5-bromo-5'-cyano-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate?
The InChIKey is SMRVBAUQWVAIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O4/c1-9-14(16(24)27-18(2,3)4)19(12(8-21)15(22)26-9)11-7-10(20)5-6-13(11)23-17(19)25/h5-7H,22H2,1-4H3,(H,23,25).
What are the key properties of tert-butyl 6'-amino-5-bromo-5'-cyano-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate?
tert-butyl 6'-amino-5-bromo-5'-cyano-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate has a molecular weight of 432.27 g/mol, XLogP of 2.98, 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-bromo-5'-cyano-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate is sourced from PubChem (CID 3125783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).