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

C17H14BrN3O4 — CID 4887303

IUPACmethyl 6'-amino-5-bromo-5'-cyano-1,2'-dimethyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate
SMILESCOC(=O)C1=C(C)OC(N)=C(C#N)C12C(=O)N(C)c1ccc(Br)cc12
InChIInChI=1S/C17H14BrN3O4/c1-8-13(15(22)24-3)17(11(7-19)14(20)25-8)10-6-9(18)4-5-12(10)21(2)16(17)23/h4-6H,20H2,1-3H3
InChIKeyDREXUPGIQIPWLN-UHFFFAOYSA-N
MW404.22 g/mol
LogP1.83
Rot. Bonds1

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

methyl 6'-amino-5-bromo-5'-cyano-1,2'-dimethyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate (PubChem CID 4887303) has the molecular formula C17H14BrN3O4 and a molecular weight of 404.22 g/mol. Its IUPAC name is methyl 6'-amino-5-bromo-5'-cyano-1,2'-dimethyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate.

Molecular Properties

Compound Namemethyl 6'-amino-5-bromo-5'-cyano-1,2'-dimethyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate
PubChem CID4887303
Molecular FormulaC17H14BrN3O4
Molecular Weight404.22 g/mol
Exact Mass403.02
IUPAC Namemethyl 6'-amino-5-bromo-5'-cyano-1,2'-dimethyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate
SMILESCOC(=O)C1=C(C)OC(N)=C(C#N)C12C(=O)N(C)c1ccc(Br)cc12
InChIInChI=1S/C17H14BrN3O4/c1-8-13(15(22)24-3)17(11(7-19)14(20)25-8)10-6-9(18)4-5-12(10)21(2)16(17)23/h4-6H,20H2,1-3H3
InChIKeyDREXUPGIQIPWLN-UHFFFAOYSA-N
XLogP1.83
TPSA105.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.22
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 6'-amino-5-bromo-5'-cyano-1,2'-dimethyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate with MolForge

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Related Compounds

Methyl 6'-amino-5'-cyano-2'-methyl-2-oxo-1,2-dihydrospiro[indole-3,4'-pyran]-3'-carboxylate
CID 2860638
Ethyl 2'-amino-3'-cyano-2-oxo-6'-propylspiro[indoline-3,4'-pyran]-5'-carboxylate
CID 2841243
methyl (2'-amino-3'-cyano-7'-methyl-2,5'-dioxo-5'H-spiro[indole-3,4'-pyrano[4,3-b]pyran]-1(2H)-yl)acetate
CID 3236699
2'-Amino-1,7'-dimethyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile
CID 655552
diethyl 2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
CID 655539
Methyl 6'-amino-5'-cyano-2'-(2-methoxy-2-oxoethyl)-1-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate
CID 648703
(R)-isopropyl 2'-amino-1-(2-amino-2-oxoethyl)-3'-cyano-6'-methyl-2-oxospiro[indoline-3,4'-pyran]-5'-carboxylate
CID 661597
Methyl 3'-acetyl-6'-amino-1,2'-dimethyl-2-oxospiro[indoline-3,4'-pyran]-5'-carboxylate
CID 665348
1-acetyl-2'-amino-7'-methyl-2,5'-dioxo-1,2-dihydro-5'H-spiro[indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile
CID 666004
Ethyl 6'-amino-5'-cyano-1,2'-dimethyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate
CID 3156113
(2'-amino-3'-cyano-7'-methyl-2,5'-dioxo-5'H-spiro[indole-3,4'-pyrano[4,3-b]pyran]-1(2H)-yl)acetic acid
CID 3241568
5'-Ethyl 3'-methyl 2'-amino-5-bromo-6'-methyl-2-oxo-1,2-dihydrospiro[indole-3,4'-pyran]-3',5'-dicarboxylate
CID 3245269

Frequently Asked Questions

What is the IUPAC name of methyl 6'-amino-5-bromo-5'-cyano-1,2'-dimethyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate?
The IUPAC name of methyl 6'-amino-5-bromo-5'-cyano-1,2'-dimethyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate (CID 4887303) is methyl 6'-amino-5-bromo-5'-cyano-1,2'-dimethyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate.
What is the SMILES notation for methyl 6'-amino-5-bromo-5'-cyano-1,2'-dimethyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate?
The canonical SMILES for methyl 6'-amino-5-bromo-5'-cyano-1,2'-dimethyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate is COC(=O)C1=C(C)OC(N)=C(C#N)C12C(=O)N(C)c1ccc(Br)cc12.
What is the InChIKey of methyl 6'-amino-5-bromo-5'-cyano-1,2'-dimethyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate?
The InChIKey is DREXUPGIQIPWLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3O4/c1-8-13(15(22)24-3)17(11(7-19)14(20)25-8)10-6-9(18)4-5-12(10)21(2)16(17)23/h4-6H,20H2,1-3H3.
What are the key properties of methyl 6'-amino-5-bromo-5'-cyano-1,2'-dimethyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate?
methyl 6'-amino-5-bromo-5'-cyano-1,2'-dimethyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate has a molecular weight of 404.22 g/mol, XLogP of 1.83, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6'-amino-5-bromo-5'-cyano-1,2'-dimethyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate is sourced from PubChem (CID 4887303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).