2,2-dimethylpropanoyloxymethyl 8-[1-(2,2-dimethylpropanoyloxymethyl)-2-oxo-3-pyridinyl]-4-fluoro-6-[(5-fluoro-2-methoxy-4-pyridinyl)methyl]furo[2,3-e]indole-7-carboxylate

C35H35F2N3O9 — CID 25173932

IUPAC2,2-dimethylpropanoyloxymethyl 8-[1-(2,2-dimethylpropanoyloxymethyl)-2-oxo-3-pyridinyl]-4-fluoro-6-[(5-fluoro-2-methoxy-4-pyridinyl)methyl]furo[2,3-e]indole-7-carboxylate
SMILESCOc1cc(Cn2c(C(=O)OCOC(=O)C(C)(C)C)c(-c3cccn(COC(=O)C(C)(C)C)c3=O)c3c4occc4c(F)cc32)c(F)cn1
InChIInChI=1S/C35H35F2N3O9/c1-34(2,3)32(43)47-17-39-11-8-9-21(30(39)41)26-27-24(14-22(36)20-10-12-46-29(20)27)40(16-19-13-25(45-7)38-15-23(19)37)28(26)31(42)48-18-49-33(44)35(4,5)6/h8-15H,16-18H2,1-7H3
InChIKeyAFPUTOVDTQBQEH-UHFFFAOYSA-N
MW679.67 g/mol
LogP6.20
Rot. Bonds9

About 2,2-dimethylpropanoyloxymethyl 8-[1-(2,2-dimethylpropanoyloxymethyl)-2-oxo-3-pyridinyl]-4-fluoro-6-[(5-fluoro-2-methoxy-4-pyridinyl)methyl]furo[2,3-e]indole-7-carboxylate

2,2-dimethylpropanoyloxymethyl 8-[1-(2,2-dimethylpropanoyloxymethyl)-2-oxo-3-pyridinyl]-4-fluoro-6-[(5-fluoro-2-methoxy-4-pyridinyl)methyl]furo[2,3-e]indole-7-carboxylate (PubChem CID 25173932) has the molecular formula C35H35F2N3O9 and a molecular weight of 679.67 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl 8-[1-(2,2-dimethylpropanoyloxymethyl)-2-oxo-3-pyridinyl]-4-fluoro-6-[(5-fluoro-2-methoxy-4-pyridinyl)methyl]furo[2,3-e]indole-7-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropanoyloxymethyl 8-[1-(2,2-dimethylpropanoyloxymethyl)-2-oxo-3-pyridinyl]-4-fluoro-6-[(5-fluoro-2-methoxy-4-pyridinyl)methyl]furo[2,3-e]indole-7-carboxylate
PubChem CID25173932
Molecular FormulaC35H35F2N3O9
Molecular Weight679.67 g/mol
Exact Mass679.23
IUPAC Name2,2-dimethylpropanoyloxymethyl 8-[1-(2,2-dimethylpropanoyloxymethyl)-2-oxo-3-pyridinyl]-4-fluoro-6-[(5-fluoro-2-methoxy-4-pyridinyl)methyl]furo[2,3-e]indole-7-carboxylate
SMILESCOc1cc(Cn2c(C(=O)OCOC(=O)C(C)(C)C)c(-c3cccn(COC(=O)C(C)(C)C)c3=O)c3c4occc4c(F)cc32)c(F)cn1
InChIInChI=1S/C35H35F2N3O9/c1-34(2,3)32(43)47-17-39-11-8-9-21(30(39)41)26-27-24(14-22(36)20-10-12-46-29(20)27)40(16-19-13-25(45-7)38-15-23(19)37)28(26)31(42)48-18-49-33(44)35(4,5)6/h8-15H,16-18H2,1-7H3
InChIKeyAFPUTOVDTQBQEH-UHFFFAOYSA-N
XLogP6.20
TPSA141.09 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500679.67
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl 8-[1-(2,2-dimethylpropanoyloxymethyl)-2-oxo-3-pyridinyl]-4-fluoro-6-[(5-fluoro-2-methoxy-4-pyridinyl)methyl]furo[2,3-e]indole-7-carboxylate?
The IUPAC name of 2,2-dimethylpropanoyloxymethyl 8-[1-(2,2-dimethylpropanoyloxymethyl)-2-oxo-3-pyridinyl]-4-fluoro-6-[(5-fluoro-2-methoxy-4-pyridinyl)methyl]furo[2,3-e]indole-7-carboxylate (CID 25173932) is 2,2-dimethylpropanoyloxymethyl 8-[1-(2,2-dimethylpropanoyloxymethyl)-2-oxo-3-pyridinyl]-4-fluoro-6-[(5-fluoro-2-methoxy-4-pyridinyl)methyl]furo[2,3-e]indole-7-carboxylate.
What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl 8-[1-(2,2-dimethylpropanoyloxymethyl)-2-oxo-3-pyridinyl]-4-fluoro-6-[(5-fluoro-2-methoxy-4-pyridinyl)methyl]furo[2,3-e]indole-7-carboxylate?
The canonical SMILES for 2,2-dimethylpropanoyloxymethyl 8-[1-(2,2-dimethylpropanoyloxymethyl)-2-oxo-3-pyridinyl]-4-fluoro-6-[(5-fluoro-2-methoxy-4-pyridinyl)methyl]furo[2,3-e]indole-7-carboxylate is COc1cc(Cn2c(C(=O)OCOC(=O)C(C)(C)C)c(-c3cccn(COC(=O)C(C)(C)C)c3=O)c3c4occc4c(F)cc32)c(F)cn1.
What is the InChIKey of 2,2-dimethylpropanoyloxymethyl 8-[1-(2,2-dimethylpropanoyloxymethyl)-2-oxo-3-pyridinyl]-4-fluoro-6-[(5-fluoro-2-methoxy-4-pyridinyl)methyl]furo[2,3-e]indole-7-carboxylate?
The InChIKey is AFPUTOVDTQBQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F2N3O9/c1-34(2,3)32(43)47-17-39-11-8-9-21(30(39)41)26-27-24(14-22(36)20-10-12-46-29(20)27)40(16-19-13-25(45-7)38-15-23(19)37)28(26)31(42)48-18-49-33(44)35(4,5)6/h8-15H,16-18H2,1-7H3.
What are the key properties of 2,2-dimethylpropanoyloxymethyl 8-[1-(2,2-dimethylpropanoyloxymethyl)-2-oxo-3-pyridinyl]-4-fluoro-6-[(5-fluoro-2-methoxy-4-pyridinyl)methyl]furo[2,3-e]indole-7-carboxylate?
2,2-dimethylpropanoyloxymethyl 8-[1-(2,2-dimethylpropanoyloxymethyl)-2-oxo-3-pyridinyl]-4-fluoro-6-[(5-fluoro-2-methoxy-4-pyridinyl)methyl]furo[2,3-e]indole-7-carboxylate has a molecular weight of 679.67 g/mol, XLogP of 6.20, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanoyloxymethyl 8-[1-(2,2-dimethylpropanoyloxymethyl)-2-oxo-3-pyridinyl]-4-fluoro-6-[(5-fluoro-2-methoxy-4-pyridinyl)methyl]furo[2,3-e]indole-7-carboxylate is sourced from PubChem (CID 25173932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).