3-O'-butyl 5-O'-(2-methoxyethyl) 2'-amino-1-(2-methoxy-2-oxoethyl)-6'-methyl-2-oxospiro[indole-3,4'-pyran]-3',5'-dicarboxylate

C25H30N2O9 — CID 3609744

IUPAC3-O'-butyl 5-O'-(2-methoxyethyl) 2'-amino-1-(2-methoxy-2-oxoethyl)-6'-methyl-2-oxospiro[indole-3,4'-pyran]-3',5'-dicarboxylate
SMILESCCCCOC(=O)C1=C(N)OC(C)=C(C(=O)OCCOC)C12C(=O)N(CC(=O)OC)c1ccccc12
InChIInChI=1S/C25H30N2O9/c1-5-6-11-34-23(30)20-21(26)36-15(2)19(22(29)35-13-12-32-3)25(20)16-9-7-8-10-17(16)27(24(25)31)14-18(28)33-4/h7-10H,5-6,11-14,26H2,1-4H3
InChIKeyHILFENOBRMEFCI-UHFFFAOYSA-N
MW502.52 g/mol
LogP1.45
Rot. Bonds10

About 3-O'-butyl 5-O'-(2-methoxyethyl) 2'-amino-1-(2-methoxy-2-oxoethyl)-6'-methyl-2-oxospiro[indole-3,4'-pyran]-3',5'-dicarboxylate

3-O'-butyl 5-O'-(2-methoxyethyl) 2'-amino-1-(2-methoxy-2-oxoethyl)-6'-methyl-2-oxospiro[indole-3,4'-pyran]-3',5'-dicarboxylate (PubChem CID 3609744) has the molecular formula C25H30N2O9 and a molecular weight of 502.52 g/mol. Its IUPAC name is 3-O'-butyl 5-O'-(2-methoxyethyl) 2'-amino-1-(2-methoxy-2-oxoethyl)-6'-methyl-2-oxospiro[indole-3,4'-pyran]-3',5'-dicarboxylate.

Molecular Properties

Compound Name3-O'-butyl 5-O'-(2-methoxyethyl) 2'-amino-1-(2-methoxy-2-oxoethyl)-6'-methyl-2-oxospiro[indole-3,4'-pyran]-3',5'-dicarboxylate
PubChem CID3609744
Molecular FormulaC25H30N2O9
Molecular Weight502.52 g/mol
Exact Mass502.20
IUPAC Name3-O'-butyl 5-O'-(2-methoxyethyl) 2'-amino-1-(2-methoxy-2-oxoethyl)-6'-methyl-2-oxospiro[indole-3,4'-pyran]-3',5'-dicarboxylate
SMILESCCCCOC(=O)C1=C(N)OC(C)=C(C(=O)OCCOC)C12C(=O)N(CC(=O)OC)c1ccccc12
InChIInChI=1S/C25H30N2O9/c1-5-6-11-34-23(30)20-21(26)36-15(2)19(22(29)35-13-12-32-3)25(20)16-9-7-8-10-17(16)27(24(25)31)14-18(28)33-4/h7-10H,5-6,11-14,26H2,1-4H3
InChIKeyHILFENOBRMEFCI-UHFFFAOYSA-N
XLogP1.45
TPSA143.69 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.52
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-O'-butyl 5-O'-(2-methoxyethyl) 2'-amino-1-(2-methoxy-2-oxoethyl)-6'-methyl-2-oxospiro[indole-3,4'-pyran]-3',5'-dicarboxylate?
The IUPAC name of 3-O'-butyl 5-O'-(2-methoxyethyl) 2'-amino-1-(2-methoxy-2-oxoethyl)-6'-methyl-2-oxospiro[indole-3,4'-pyran]-3',5'-dicarboxylate (CID 3609744) is 3-O'-butyl 5-O'-(2-methoxyethyl) 2'-amino-1-(2-methoxy-2-oxoethyl)-6'-methyl-2-oxospiro[indole-3,4'-pyran]-3',5'-dicarboxylate.
What is the SMILES notation for 3-O'-butyl 5-O'-(2-methoxyethyl) 2'-amino-1-(2-methoxy-2-oxoethyl)-6'-methyl-2-oxospiro[indole-3,4'-pyran]-3',5'-dicarboxylate?
The canonical SMILES for 3-O'-butyl 5-O'-(2-methoxyethyl) 2'-amino-1-(2-methoxy-2-oxoethyl)-6'-methyl-2-oxospiro[indole-3,4'-pyran]-3',5'-dicarboxylate is CCCCOC(=O)C1=C(N)OC(C)=C(C(=O)OCCOC)C12C(=O)N(CC(=O)OC)c1ccccc12.
What is the InChIKey of 3-O'-butyl 5-O'-(2-methoxyethyl) 2'-amino-1-(2-methoxy-2-oxoethyl)-6'-methyl-2-oxospiro[indole-3,4'-pyran]-3',5'-dicarboxylate?
The InChIKey is HILFENOBRMEFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O9/c1-5-6-11-34-23(30)20-21(26)36-15(2)19(22(29)35-13-12-32-3)25(20)16-9-7-8-10-17(16)27(24(25)31)14-18(28)33-4/h7-10H,5-6,11-14,26H2,1-4H3.
What are the key properties of 3-O'-butyl 5-O'-(2-methoxyethyl) 2'-amino-1-(2-methoxy-2-oxoethyl)-6'-methyl-2-oxospiro[indole-3,4'-pyran]-3',5'-dicarboxylate?
3-O'-butyl 5-O'-(2-methoxyethyl) 2'-amino-1-(2-methoxy-2-oxoethyl)-6'-methyl-2-oxospiro[indole-3,4'-pyran]-3',5'-dicarboxylate has a molecular weight of 502.52 g/mol, XLogP of 1.45, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O'-butyl 5-O'-(2-methoxyethyl) 2'-amino-1-(2-methoxy-2-oxoethyl)-6'-methyl-2-oxospiro[indole-3,4'-pyran]-3',5'-dicarboxylate is sourced from PubChem (CID 3609744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).