dimethyl 2'-amino-5-bromo-6'-(2-methoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate

C19H17BrN2O8 — CID 4670961

IUPACdimethyl 2'-amino-5-bromo-6'-(2-methoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
SMILESCOC(=O)CC1=C(C(=O)OC)C2(C(=O)Nc3ccc(Br)cc32)C(C(=O)OC)=C(N)O1
InChIInChI=1S/C19H17BrN2O8/c1-27-12(23)7-11-13(16(24)28-2)19(14(15(21)30-11)17(25)29-3)9-6-8(20)4-5-10(9)22-18(19)26/h4-6H,7,21H2,1-3H3,(H,22,26)
InChIKeyAAPFGAZBRAWPLP-UHFFFAOYSA-N
MW481.26 g/mol
LogP1.00
Rot. Bonds4

About dimethyl 2'-amino-5-bromo-6'-(2-methoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate

dimethyl 2'-amino-5-bromo-6'-(2-methoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate (PubChem CID 4670961) has the molecular formula C19H17BrN2O8 and a molecular weight of 481.26 g/mol. Its IUPAC name is dimethyl 2'-amino-5-bromo-6'-(2-methoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2'-amino-5-bromo-6'-(2-methoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
PubChem CID4670961
Molecular FormulaC19H17BrN2O8
Molecular Weight481.26 g/mol
Exact Mass480.02
IUPAC Namedimethyl 2'-amino-5-bromo-6'-(2-methoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
SMILESCOC(=O)CC1=C(C(=O)OC)C2(C(=O)Nc3ccc(Br)cc32)C(C(=O)OC)=C(N)O1
InChIInChI=1S/C19H17BrN2O8/c1-27-12(23)7-11-13(16(24)28-2)19(14(15(21)30-11)17(25)29-3)9-6-8(20)4-5-10(9)22-18(19)26/h4-6H,7,21H2,1-3H3,(H,22,26)
InChIKeyAAPFGAZBRAWPLP-UHFFFAOYSA-N
XLogP1.00
TPSA143.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.26
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2'-amino-5-bromo-6'-(2-methoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate?
The IUPAC name of dimethyl 2'-amino-5-bromo-6'-(2-methoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate (CID 4670961) is dimethyl 2'-amino-5-bromo-6'-(2-methoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate.
What is the SMILES notation for dimethyl 2'-amino-5-bromo-6'-(2-methoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate?
The canonical SMILES for dimethyl 2'-amino-5-bromo-6'-(2-methoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate is COC(=O)CC1=C(C(=O)OC)C2(C(=O)Nc3ccc(Br)cc32)C(C(=O)OC)=C(N)O1.
What is the InChIKey of dimethyl 2'-amino-5-bromo-6'-(2-methoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate?
The InChIKey is AAPFGAZBRAWPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN2O8/c1-27-12(23)7-11-13(16(24)28-2)19(14(15(21)30-11)17(25)29-3)9-6-8(20)4-5-10(9)22-18(19)26/h4-6H,7,21H2,1-3H3,(H,22,26).
What are the key properties of dimethyl 2'-amino-5-bromo-6'-(2-methoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate?
dimethyl 2'-amino-5-bromo-6'-(2-methoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate has a molecular weight of 481.26 g/mol, XLogP of 1.00, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2'-amino-5-bromo-6'-(2-methoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate is sourced from PubChem (CID 4670961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).