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

C16H12BrN3O4 — CID 1035479

IUPACmethyl (3R)-6'-amino-5-bromo-5'-cyano-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
SMILESCOC(=O)C1=C(C)OC(N)=C(C#N)[C@@]12C(=O)Nc1ccc(Br)cc12
InChIInChI=1S/C16H12BrN3O4/c1-7-12(14(21)23-2)16(10(6-18)13(19)24-7)9-5-8(17)3-4-11(9)20-15(16)22/h3-5H,19H2,1-2H3,(H,20,22)/t16-/m1/s1
InChIKeyCMGYXHVXLGDKEF-MRXNPFEDSA-N
MW390.19 g/mol
LogP1.81
Rot. Bonds1

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

methyl (3R)-6'-amino-5-bromo-5'-cyano-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate (PubChem CID 1035479) has the molecular formula C16H12BrN3O4 and a molecular weight of 390.19 g/mol. Its IUPAC name is methyl (3R)-6'-amino-5-bromo-5'-cyano-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-6'-amino-5-bromo-5'-cyano-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
PubChem CID1035479
Molecular FormulaC16H12BrN3O4
Molecular Weight390.19 g/mol
Exact Mass389.00
IUPAC Namemethyl (3R)-6'-amino-5-bromo-5'-cyano-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
SMILESCOC(=O)C1=C(C)OC(N)=C(C#N)[C@@]12C(=O)Nc1ccc(Br)cc12
InChIInChI=1S/C16H12BrN3O4/c1-7-12(14(21)23-2)16(10(6-18)13(19)24-7)9-5-8(17)3-4-11(9)20-15(16)22/h3-5H,19H2,1-2H3,(H,20,22)/t16-/m1/s1
InChIKeyCMGYXHVXLGDKEF-MRXNPFEDSA-N
XLogP1.81
TPSA114.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.19
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-6'-amino-5-bromo-5'-cyano-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate?
The IUPAC name of methyl (3R)-6'-amino-5-bromo-5'-cyano-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate (CID 1035479) is methyl (3R)-6'-amino-5-bromo-5'-cyano-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate.
What is the SMILES notation for methyl (3R)-6'-amino-5-bromo-5'-cyano-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate?
The canonical SMILES for methyl (3R)-6'-amino-5-bromo-5'-cyano-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate is COC(=O)C1=C(C)OC(N)=C(C#N)[C@@]12C(=O)Nc1ccc(Br)cc12.
What is the InChIKey of methyl (3R)-6'-amino-5-bromo-5'-cyano-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate?
The InChIKey is CMGYXHVXLGDKEF-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H12BrN3O4/c1-7-12(14(21)23-2)16(10(6-18)13(19)24-7)9-5-8(17)3-4-11(9)20-15(16)22/h3-5H,19H2,1-2H3,(H,20,22)/t16-/m1/s1.
What are the key properties of methyl (3R)-6'-amino-5-bromo-5'-cyano-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate?
methyl (3R)-6'-amino-5-bromo-5'-cyano-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate has a molecular weight of 390.19 g/mol, XLogP of 1.81, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-6'-amino-5-bromo-5'-cyano-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate is sourced from PubChem (CID 1035479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).