butyl (E)-3-(1-ethyl-5-phenylmethoxyindol-2-yl)pent-2-enoate

C26H31NO3 — CID 143581896

IUPACbutyl (E)-3-(1-ethyl-5-phenylmethoxyindol-2-yl)pent-2-enoate
SMILESCCCCOC(=O)/C=C(\CC)c1cc2cc(OCc3ccccc3)ccc2n1CC
InChIInChI=1S/C26H31NO3/c1-4-7-15-29-26(28)18-21(5-2)25-17-22-16-23(13-14-24(22)27(25)6-3)30-19-20-11-9-8-10-12-20/h8-14,16-18H,4-7,15,19H2,1-3H3/b21-18+
InChIKeyLEPDFBJBYNANNQ-DYTRJAOYSA-N
MW405.54 g/mol
LogP6.38
Rot. Bonds10

About butyl (E)-3-(1-ethyl-5-phenylmethoxyindol-2-yl)pent-2-enoate

butyl (E)-3-(1-ethyl-5-phenylmethoxyindol-2-yl)pent-2-enoate (PubChem CID 143581896) has the molecular formula C26H31NO3 and a molecular weight of 405.54 g/mol. Its IUPAC name is butyl (E)-3-(1-ethyl-5-phenylmethoxyindol-2-yl)pent-2-enoate.

Molecular Properties

Compound Namebutyl (E)-3-(1-ethyl-5-phenylmethoxyindol-2-yl)pent-2-enoate
PubChem CID143581896
Molecular FormulaC26H31NO3
Molecular Weight405.54 g/mol
Exact Mass405.23
IUPAC Namebutyl (E)-3-(1-ethyl-5-phenylmethoxyindol-2-yl)pent-2-enoate
SMILESCCCCOC(=O)/C=C(\CC)c1cc2cc(OCc3ccccc3)ccc2n1CC
InChIInChI=1S/C26H31NO3/c1-4-7-15-29-26(28)18-21(5-2)25-17-22-16-23(13-14-24(22)27(25)6-3)30-19-20-11-9-8-10-12-20/h8-14,16-18H,4-7,15,19H2,1-3H3/b21-18+
InChIKeyLEPDFBJBYNANNQ-DYTRJAOYSA-N
XLogP6.38
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.54
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 butyl (E)-3-(1-ethyl-5-phenylmethoxyindol-2-yl)pent-2-enoate?
The IUPAC name of butyl (E)-3-(1-ethyl-5-phenylmethoxyindol-2-yl)pent-2-enoate (CID 143581896) is butyl (E)-3-(1-ethyl-5-phenylmethoxyindol-2-yl)pent-2-enoate.
What is the SMILES notation for butyl (E)-3-(1-ethyl-5-phenylmethoxyindol-2-yl)pent-2-enoate?
The canonical SMILES for butyl (E)-3-(1-ethyl-5-phenylmethoxyindol-2-yl)pent-2-enoate is CCCCOC(=O)/C=C(\CC)c1cc2cc(OCc3ccccc3)ccc2n1CC.
What is the InChIKey of butyl (E)-3-(1-ethyl-5-phenylmethoxyindol-2-yl)pent-2-enoate?
The InChIKey is LEPDFBJBYNANNQ-DYTRJAOYSA-N. The full InChI is InChI=1S/C26H31NO3/c1-4-7-15-29-26(28)18-21(5-2)25-17-22-16-23(13-14-24(22)27(25)6-3)30-19-20-11-9-8-10-12-20/h8-14,16-18H,4-7,15,19H2,1-3H3/b21-18+.
What are the key properties of butyl (E)-3-(1-ethyl-5-phenylmethoxyindol-2-yl)pent-2-enoate?
butyl (E)-3-(1-ethyl-5-phenylmethoxyindol-2-yl)pent-2-enoate has a molecular weight of 405.54 g/mol, XLogP of 6.38, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (E)-3-(1-ethyl-5-phenylmethoxyindol-2-yl)pent-2-enoate is sourced from PubChem (CID 143581896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).