3-O'-(2-methoxyethyl) 5-O'-propan-2-yl 2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate

C21H23BrN2O7 — CID 5211003

IUPAC3-O'-(2-methoxyethyl) 5-O'-propan-2-yl 2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
SMILESCOCCOC(=O)C1=C(N)OC(C)=C(C(=O)OC(C)C)C12C(=O)Nc1ccc(Br)cc12
InChIInChI=1S/C21H23BrN2O7/c1-10(2)30-19(26)15-11(3)31-17(23)16(18(25)29-8-7-28-4)21(15)13-9-12(22)5-6-14(13)24-20(21)27/h5-6,9-10H,7-8,23H2,1-4H3,(H,24,27)
InChIKeySLRSPWLKYRNGSB-UHFFFAOYSA-N
MW495.33 g/mol
LogP2.25
Rot. Bonds6

About 3-O'-(2-methoxyethyl) 5-O'-propan-2-yl 2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate

3-O'-(2-methoxyethyl) 5-O'-propan-2-yl 2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate (PubChem CID 5211003) has the molecular formula C21H23BrN2O7 and a molecular weight of 495.33 g/mol. Its IUPAC name is 3-O'-(2-methoxyethyl) 5-O'-propan-2-yl 2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate.

Molecular Properties

Compound Name3-O'-(2-methoxyethyl) 5-O'-propan-2-yl 2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
PubChem CID5211003
Molecular FormulaC21H23BrN2O7
Molecular Weight495.33 g/mol
Exact Mass494.07
IUPAC Name3-O'-(2-methoxyethyl) 5-O'-propan-2-yl 2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
SMILESCOCCOC(=O)C1=C(N)OC(C)=C(C(=O)OC(C)C)C12C(=O)Nc1ccc(Br)cc12
InChIInChI=1S/C21H23BrN2O7/c1-10(2)30-19(26)15-11(3)31-17(23)16(18(25)29-8-7-28-4)21(15)13-9-12(22)5-6-14(13)24-20(21)27/h5-6,9-10H,7-8,23H2,1-4H3,(H,24,27)
InChIKeySLRSPWLKYRNGSB-UHFFFAOYSA-N
XLogP2.25
TPSA126.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.33
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-O'-(2-methoxyethyl) 5-O'-propan-2-yl 2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-O'-(2-methoxyethyl) 5-O'-propan-2-yl 2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate?
The IUPAC name of 3-O'-(2-methoxyethyl) 5-O'-propan-2-yl 2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate (CID 5211003) is 3-O'-(2-methoxyethyl) 5-O'-propan-2-yl 2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate.
What is the SMILES notation for 3-O'-(2-methoxyethyl) 5-O'-propan-2-yl 2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate?
The canonical SMILES for 3-O'-(2-methoxyethyl) 5-O'-propan-2-yl 2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate is COCCOC(=O)C1=C(N)OC(C)=C(C(=O)OC(C)C)C12C(=O)Nc1ccc(Br)cc12.
What is the InChIKey of 3-O'-(2-methoxyethyl) 5-O'-propan-2-yl 2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate?
The InChIKey is SLRSPWLKYRNGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O7/c1-10(2)30-19(26)15-11(3)31-17(23)16(18(25)29-8-7-28-4)21(15)13-9-12(22)5-6-14(13)24-20(21)27/h5-6,9-10H,7-8,23H2,1-4H3,(H,24,27).
What are the key properties of 3-O'-(2-methoxyethyl) 5-O'-propan-2-yl 2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate?
3-O'-(2-methoxyethyl) 5-O'-propan-2-yl 2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate has a molecular weight of 495.33 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O'-(2-methoxyethyl) 5-O'-propan-2-yl 2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate is sourced from PubChem (CID 5211003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).