ethyl 4-fluoro-8-(2-methoxy-3-pyridinyl)-6-[[7-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxyquinolin-3-yl]methyl]furo[2,3-e]indole-7-carboxylate

C37H35FN4O8 — CID 58371638

IUPACethyl 4-fluoro-8-(2-methoxy-3-pyridinyl)-6-[[7-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxyquinolin-3-yl]methyl]furo[2,3-e]indole-7-carboxylate
SMILESCCOC(=O)c1c(-c2cccnc2OC)c2c3occc3c(F)cc2n1Cc1cnc2cc(OC(=O)[C@H](C)NC(=O)OC(C)(C)C)ccc2c1
InChIInChI=1S/C37H35FN4O8/c1-7-47-35(44)31-29(25-9-8-13-39-33(25)46-6)30-28(17-26(38)24-12-14-48-32(24)30)42(31)19-21-15-22-10-11-23(16-27(22)40-18-21)49-34(43)20(2)41-36(45)50-37(3,4)5/h8-18,20H,7,19H2,1-6H3,(H,41,45)/t20-/m0/s1
InChIKeyVFJYGZMVZLTGJB-FQEVSTJZSA-N
MW682.70 g/mol
LogP7.19
Rot. Bonds9

About ethyl 4-fluoro-8-(2-methoxy-3-pyridinyl)-6-[[7-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxyquinolin-3-yl]methyl]furo[2,3-e]indole-7-carboxylate

ethyl 4-fluoro-8-(2-methoxy-3-pyridinyl)-6-[[7-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxyquinolin-3-yl]methyl]furo[2,3-e]indole-7-carboxylate (PubChem CID 58371638) has the molecular formula C37H35FN4O8 and a molecular weight of 682.70 g/mol. Its IUPAC name is ethyl 4-fluoro-8-(2-methoxy-3-pyridinyl)-6-[[7-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxyquinolin-3-yl]methyl]furo[2,3-e]indole-7-carboxylate.

Molecular Properties

Compound Nameethyl 4-fluoro-8-(2-methoxy-3-pyridinyl)-6-[[7-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxyquinolin-3-yl]methyl]furo[2,3-e]indole-7-carboxylate
PubChem CID58371638
Molecular FormulaC37H35FN4O8
Molecular Weight682.70 g/mol
Exact Mass682.24
IUPAC Nameethyl 4-fluoro-8-(2-methoxy-3-pyridinyl)-6-[[7-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxyquinolin-3-yl]methyl]furo[2,3-e]indole-7-carboxylate
SMILESCCOC(=O)c1c(-c2cccnc2OC)c2c3occc3c(F)cc2n1Cc1cnc2cc(OC(=O)[C@H](C)NC(=O)OC(C)(C)C)ccc2c1
InChIInChI=1S/C37H35FN4O8/c1-7-47-35(44)31-29(25-9-8-13-39-33(25)46-6)30-28(17-26(38)24-12-14-48-32(24)30)42(31)19-21-15-22-10-11-23(16-27(22)40-18-21)49-34(43)20(2)41-36(45)50-37(3,4)5/h8-18,20H,7,19H2,1-6H3,(H,41,45)/t20-/m0/s1
InChIKeyVFJYGZMVZLTGJB-FQEVSTJZSA-N
XLogP7.19
TPSA144.01 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500682.70
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze ethyl 4-fluoro-8-(2-methoxy-3-pyridinyl)-6-[[7-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxyquinolin-3-yl]methyl]furo[2,3-e]indole-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-fluoro-8-(2-methoxy-3-pyridinyl)-6-[[7-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxyquinolin-3-yl]methyl]furo[2,3-e]indole-7-carboxylate?
The IUPAC name of ethyl 4-fluoro-8-(2-methoxy-3-pyridinyl)-6-[[7-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxyquinolin-3-yl]methyl]furo[2,3-e]indole-7-carboxylate (CID 58371638) is ethyl 4-fluoro-8-(2-methoxy-3-pyridinyl)-6-[[7-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxyquinolin-3-yl]methyl]furo[2,3-e]indole-7-carboxylate.
What is the SMILES notation for ethyl 4-fluoro-8-(2-methoxy-3-pyridinyl)-6-[[7-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxyquinolin-3-yl]methyl]furo[2,3-e]indole-7-carboxylate?
The canonical SMILES for ethyl 4-fluoro-8-(2-methoxy-3-pyridinyl)-6-[[7-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxyquinolin-3-yl]methyl]furo[2,3-e]indole-7-carboxylate is CCOC(=O)c1c(-c2cccnc2OC)c2c3occc3c(F)cc2n1Cc1cnc2cc(OC(=O)[C@H](C)NC(=O)OC(C)(C)C)ccc2c1.
What is the InChIKey of ethyl 4-fluoro-8-(2-methoxy-3-pyridinyl)-6-[[7-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxyquinolin-3-yl]methyl]furo[2,3-e]indole-7-carboxylate?
The InChIKey is VFJYGZMVZLTGJB-FQEVSTJZSA-N. The full InChI is InChI=1S/C37H35FN4O8/c1-7-47-35(44)31-29(25-9-8-13-39-33(25)46-6)30-28(17-26(38)24-12-14-48-32(24)30)42(31)19-21-15-22-10-11-23(16-27(22)40-18-21)49-34(43)20(2)41-36(45)50-37(3,4)5/h8-18,20H,7,19H2,1-6H3,(H,41,45)/t20-/m0/s1.
What are the key properties of ethyl 4-fluoro-8-(2-methoxy-3-pyridinyl)-6-[[7-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxyquinolin-3-yl]methyl]furo[2,3-e]indole-7-carboxylate?
ethyl 4-fluoro-8-(2-methoxy-3-pyridinyl)-6-[[7-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxyquinolin-3-yl]methyl]furo[2,3-e]indole-7-carboxylate has a molecular weight of 682.70 g/mol, XLogP of 7.19, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-fluoro-8-(2-methoxy-3-pyridinyl)-6-[[7-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxyquinolin-3-yl]methyl]furo[2,3-e]indole-7-carboxylate is sourced from PubChem (CID 58371638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).