ethyl (E)-4-[2-[[5-[(E)-1-(1H-indol-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate

C36H41N3O5 — CID 154956629

IUPACethyl (E)-4-[2-[[5-[(E)-1-(1H-indol-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate
SMILESCCOC(=O)/C=C/CN(CCOc1ccc(/C(=C(/CC)c2ccccc2)c2cc3ccccc3[nH]2)cn1)C(=O)OC(C)(C)C
InChIInChI=1S/C36H41N3O5/c1-6-29(26-14-9-8-10-15-26)34(31-24-27-16-11-12-17-30(27)38-31)28-19-20-32(37-25-28)43-23-22-39(35(41)44-36(3,4)5)21-13-18-33(40)42-7-2/h8-20,24-25,38H,6-7,21-23H2,1-5H3/b18-13+,34-29+
InChIKeyAFTBDBYDPXRWAK-GMSTWJBFSA-N
MW595.74 g/mol
LogP7.67
Rot. Bonds12

About ethyl (E)-4-[2-[[5-[(E)-1-(1H-indol-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate

ethyl (E)-4-[2-[[5-[(E)-1-(1H-indol-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate (PubChem CID 154956629) has the molecular formula C36H41N3O5 and a molecular weight of 595.74 g/mol. Its IUPAC name is ethyl (E)-4-[2-[[5-[(E)-1-(1H-indol-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[2-[[5-[(E)-1-(1H-indol-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate
PubChem CID154956629
Molecular FormulaC36H41N3O5
Molecular Weight595.74 g/mol
Exact Mass595.30
IUPAC Nameethyl (E)-4-[2-[[5-[(E)-1-(1H-indol-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate
SMILESCCOC(=O)/C=C/CN(CCOc1ccc(/C(=C(/CC)c2ccccc2)c2cc3ccccc3[nH]2)cn1)C(=O)OC(C)(C)C
InChIInChI=1S/C36H41N3O5/c1-6-29(26-14-9-8-10-15-26)34(31-24-27-16-11-12-17-30(27)38-31)28-19-20-32(37-25-28)43-23-22-39(35(41)44-36(3,4)5)21-13-18-33(40)42-7-2/h8-20,24-25,38H,6-7,21-23H2,1-5H3/b18-13+,34-29+
InChIKeyAFTBDBYDPXRWAK-GMSTWJBFSA-N
XLogP7.67
TPSA93.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.74
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (E)-4-[2-[[5-[(E)-1-(1H-indol-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[2-[[5-[(E)-1-(1H-indol-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate?
The IUPAC name of ethyl (E)-4-[2-[[5-[(E)-1-(1H-indol-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate (CID 154956629) is ethyl (E)-4-[2-[[5-[(E)-1-(1H-indol-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[2-[[5-[(E)-1-(1H-indol-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[2-[[5-[(E)-1-(1H-indol-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate is CCOC(=O)/C=C/CN(CCOc1ccc(/C(=C(/CC)c2ccccc2)c2cc3ccccc3[nH]2)cn1)C(=O)OC(C)(C)C.
What is the InChIKey of ethyl (E)-4-[2-[[5-[(E)-1-(1H-indol-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate?
The InChIKey is AFTBDBYDPXRWAK-GMSTWJBFSA-N. The full InChI is InChI=1S/C36H41N3O5/c1-6-29(26-14-9-8-10-15-26)34(31-24-27-16-11-12-17-30(27)38-31)28-19-20-32(37-25-28)43-23-22-39(35(41)44-36(3,4)5)21-13-18-33(40)42-7-2/h8-20,24-25,38H,6-7,21-23H2,1-5H3/b18-13+,34-29+.
What are the key properties of ethyl (E)-4-[2-[[5-[(E)-1-(1H-indol-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate?
ethyl (E)-4-[2-[[5-[(E)-1-(1H-indol-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate has a molecular weight of 595.74 g/mol, XLogP of 7.67, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[2-[[5-[(E)-1-(1H-indol-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate is sourced from PubChem (CID 154956629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).