ethyl 4-[2-[[(E)-3-(1-benzhydrylindol-5-yl)but-2-enoyl]amino]-6-fluorophenoxy]butanoate

C37H35FN2O4 — CID 11758142

IUPACethyl 4-[2-[[(E)-3-(1-benzhydrylindol-5-yl)but-2-enoyl]amino]-6-fluorophenoxy]butanoate
SMILESCCOC(=O)CCCOc1c(F)cccc1NC(=O)/C=C(\C)c1ccc2c(ccn2C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C37H35FN2O4/c1-3-43-35(42)18-11-23-44-37-31(38)16-10-17-32(37)39-34(41)24-26(2)29-19-20-33-30(25-29)21-22-40(33)36(27-12-6-4-7-13-27)28-14-8-5-9-15-28/h4-10,12-17,19-22,24-25,36H,3,11,18,23H2,1-2H3,(H,39,41)/b26-24+
InChIKeyRACFRDOOENPCMI-SHHOIMCASA-N
MW590.70 g/mol
LogP8.18
Rot. Bonds12

About ethyl 4-[2-[[(E)-3-(1-benzhydrylindol-5-yl)but-2-enoyl]amino]-6-fluorophenoxy]butanoate

ethyl 4-[2-[[(E)-3-(1-benzhydrylindol-5-yl)but-2-enoyl]amino]-6-fluorophenoxy]butanoate (PubChem CID 11758142) has the molecular formula C37H35FN2O4 and a molecular weight of 590.70 g/mol. Its IUPAC name is ethyl 4-[2-[[(E)-3-(1-benzhydrylindol-5-yl)but-2-enoyl]amino]-6-fluorophenoxy]butanoate.

Molecular Properties

Compound Nameethyl 4-[2-[[(E)-3-(1-benzhydrylindol-5-yl)but-2-enoyl]amino]-6-fluorophenoxy]butanoate
PubChem CID11758142
Molecular FormulaC37H35FN2O4
Molecular Weight590.70 g/mol
Exact Mass590.26
IUPAC Nameethyl 4-[2-[[(E)-3-(1-benzhydrylindol-5-yl)but-2-enoyl]amino]-6-fluorophenoxy]butanoate
SMILESCCOC(=O)CCCOc1c(F)cccc1NC(=O)/C=C(\C)c1ccc2c(ccn2C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C37H35FN2O4/c1-3-43-35(42)18-11-23-44-37-31(38)16-10-17-32(37)39-34(41)24-26(2)29-19-20-33-30(25-29)21-22-40(33)36(27-12-6-4-7-13-27)28-14-8-5-9-15-28/h4-10,12-17,19-22,24-25,36H,3,11,18,23H2,1-2H3,(H,39,41)/b26-24+
InChIKeyRACFRDOOENPCMI-SHHOIMCASA-N
XLogP8.18
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.70
LogP ≤ 58.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[[(E)-3-(1-benzhydrylindol-5-yl)but-2-enoyl]amino]-6-fluorophenoxy]butanoate?
The IUPAC name of ethyl 4-[2-[[(E)-3-(1-benzhydrylindol-5-yl)but-2-enoyl]amino]-6-fluorophenoxy]butanoate (CID 11758142) is ethyl 4-[2-[[(E)-3-(1-benzhydrylindol-5-yl)but-2-enoyl]amino]-6-fluorophenoxy]butanoate.
What is the SMILES notation for ethyl 4-[2-[[(E)-3-(1-benzhydrylindol-5-yl)but-2-enoyl]amino]-6-fluorophenoxy]butanoate?
The canonical SMILES for ethyl 4-[2-[[(E)-3-(1-benzhydrylindol-5-yl)but-2-enoyl]amino]-6-fluorophenoxy]butanoate is CCOC(=O)CCCOc1c(F)cccc1NC(=O)/C=C(\C)c1ccc2c(ccn2C(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of ethyl 4-[2-[[(E)-3-(1-benzhydrylindol-5-yl)but-2-enoyl]amino]-6-fluorophenoxy]butanoate?
The InChIKey is RACFRDOOENPCMI-SHHOIMCASA-N. The full InChI is InChI=1S/C37H35FN2O4/c1-3-43-35(42)18-11-23-44-37-31(38)16-10-17-32(37)39-34(41)24-26(2)29-19-20-33-30(25-29)21-22-40(33)36(27-12-6-4-7-13-27)28-14-8-5-9-15-28/h4-10,12-17,19-22,24-25,36H,3,11,18,23H2,1-2H3,(H,39,41)/b26-24+.
What are the key properties of ethyl 4-[2-[[(E)-3-(1-benzhydrylindol-5-yl)but-2-enoyl]amino]-6-fluorophenoxy]butanoate?
ethyl 4-[2-[[(E)-3-(1-benzhydrylindol-5-yl)but-2-enoyl]amino]-6-fluorophenoxy]butanoate has a molecular weight of 590.70 g/mol, XLogP of 8.18, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[[(E)-3-(1-benzhydrylindol-5-yl)but-2-enoyl]amino]-6-fluorophenoxy]butanoate is sourced from PubChem (CID 11758142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).