2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]ethyl 4-fluoro-8-(2-oxo-1H-pyridin-3-yl)-6-[(6-prop-2-enyl-1H-indazol-5-yl)methyl]furo[2,3-e]indole-7-carboxylate

C37H36FN5O6 — CID 44548598

IUPAC2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]ethyl 4-fluoro-8-(2-oxo-1H-pyridin-3-yl)-6-[(6-prop-2-enyl-1H-indazol-5-yl)methyl]furo[2,3-e]indole-7-carboxylate
SMILESC=CCc1cc2[nH]ncc2cc1Cn1c(C(=O)OCCN(CC=C)C(=O)OC(C)(C)C)c(-c2ccc[nH]c2=O)c2c3occc3c(F)cc21
InChIInChI=1S/C37H36FN5O6/c1-6-9-22-18-28-23(20-40-41-28)17-24(22)21-43-29-19-27(38)25-11-15-47-33(25)31(29)30(26-10-8-12-39-34(26)44)32(43)35(45)48-16-14-42(13-7-2)36(46)49-37(3,4)5/h6-8,10-12,15,17-20H,1-2,9,13-14,16,21H2,3-5H3,(H,39,44)(H,40,41)
InChIKeyYYXJKFYGMKXZPJ-UHFFFAOYSA-N
MW665.72 g/mol
LogP7.11
Rot. Bonds11

About 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]ethyl 4-fluoro-8-(2-oxo-1H-pyridin-3-yl)-6-[(6-prop-2-enyl-1H-indazol-5-yl)methyl]furo[2,3-e]indole-7-carboxylate

2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]ethyl 4-fluoro-8-(2-oxo-1H-pyridin-3-yl)-6-[(6-prop-2-enyl-1H-indazol-5-yl)methyl]furo[2,3-e]indole-7-carboxylate (PubChem CID 44548598) has the molecular formula C37H36FN5O6 and a molecular weight of 665.72 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]ethyl 4-fluoro-8-(2-oxo-1H-pyridin-3-yl)-6-[(6-prop-2-enyl-1H-indazol-5-yl)methyl]furo[2,3-e]indole-7-carboxylate.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]ethyl 4-fluoro-8-(2-oxo-1H-pyridin-3-yl)-6-[(6-prop-2-enyl-1H-indazol-5-yl)methyl]furo[2,3-e]indole-7-carboxylate
PubChem CID44548598
Molecular FormulaC37H36FN5O6
Molecular Weight665.72 g/mol
Exact Mass665.26
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]ethyl 4-fluoro-8-(2-oxo-1H-pyridin-3-yl)-6-[(6-prop-2-enyl-1H-indazol-5-yl)methyl]furo[2,3-e]indole-7-carboxylate
SMILESC=CCc1cc2[nH]ncc2cc1Cn1c(C(=O)OCCN(CC=C)C(=O)OC(C)(C)C)c(-c2ccc[nH]c2=O)c2c3occc3c(F)cc21
InChIInChI=1S/C37H36FN5O6/c1-6-9-22-18-28-23(20-40-41-28)17-24(22)21-43-29-19-27(38)25-11-15-47-33(25)31(29)30(26-10-8-12-39-34(26)44)32(43)35(45)48-16-14-42(13-7-2)36(46)49-37(3,4)5/h6-8,10-12,15,17-20H,1-2,9,13-14,16,21H2,3-5H3,(H,39,44)(H,40,41)
InChIKeyYYXJKFYGMKXZPJ-UHFFFAOYSA-N
XLogP7.11
TPSA135.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.72
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]ethyl 4-fluoro-8-(2-oxo-1H-pyridin-3-yl)-6-[(6-prop-2-enyl-1H-indazol-5-yl)methyl]furo[2,3-e]indole-7-carboxylate?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]ethyl 4-fluoro-8-(2-oxo-1H-pyridin-3-yl)-6-[(6-prop-2-enyl-1H-indazol-5-yl)methyl]furo[2,3-e]indole-7-carboxylate (CID 44548598) is 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]ethyl 4-fluoro-8-(2-oxo-1H-pyridin-3-yl)-6-[(6-prop-2-enyl-1H-indazol-5-yl)methyl]furo[2,3-e]indole-7-carboxylate.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]ethyl 4-fluoro-8-(2-oxo-1H-pyridin-3-yl)-6-[(6-prop-2-enyl-1H-indazol-5-yl)methyl]furo[2,3-e]indole-7-carboxylate?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]ethyl 4-fluoro-8-(2-oxo-1H-pyridin-3-yl)-6-[(6-prop-2-enyl-1H-indazol-5-yl)methyl]furo[2,3-e]indole-7-carboxylate is C=CCc1cc2[nH]ncc2cc1Cn1c(C(=O)OCCN(CC=C)C(=O)OC(C)(C)C)c(-c2ccc[nH]c2=O)c2c3occc3c(F)cc21.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]ethyl 4-fluoro-8-(2-oxo-1H-pyridin-3-yl)-6-[(6-prop-2-enyl-1H-indazol-5-yl)methyl]furo[2,3-e]indole-7-carboxylate?
The InChIKey is YYXJKFYGMKXZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36FN5O6/c1-6-9-22-18-28-23(20-40-41-28)17-24(22)21-43-29-19-27(38)25-11-15-47-33(25)31(29)30(26-10-8-12-39-34(26)44)32(43)35(45)48-16-14-42(13-7-2)36(46)49-37(3,4)5/h6-8,10-12,15,17-20H,1-2,9,13-14,16,21H2,3-5H3,(H,39,44)(H,40,41).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]ethyl 4-fluoro-8-(2-oxo-1H-pyridin-3-yl)-6-[(6-prop-2-enyl-1H-indazol-5-yl)methyl]furo[2,3-e]indole-7-carboxylate?
2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]ethyl 4-fluoro-8-(2-oxo-1H-pyridin-3-yl)-6-[(6-prop-2-enyl-1H-indazol-5-yl)methyl]furo[2,3-e]indole-7-carboxylate has a molecular weight of 665.72 g/mol, XLogP of 7.11, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]ethyl 4-fluoro-8-(2-oxo-1H-pyridin-3-yl)-6-[(6-prop-2-enyl-1H-indazol-5-yl)methyl]furo[2,3-e]indole-7-carboxylate is sourced from PubChem (CID 44548598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).