methyl 3-[1-phenyl-3-(2-phenylbutanoyl)indol-5-yl]prop-2-enoate

C28H25NO3 — CID 90969739

IUPACmethyl 3-[1-phenyl-3-(2-phenylbutanoyl)indol-5-yl]prop-2-enoate
SMILESCCC(C(=O)c1cn(-c2ccccc2)c2ccc(C=CC(=O)OC)cc12)c1ccccc1
InChIInChI=1S/C28H25NO3/c1-3-23(21-10-6-4-7-11-21)28(31)25-19-29(22-12-8-5-9-13-22)26-16-14-20(18-24(25)26)15-17-27(30)32-2/h4-19,23H,3H2,1-2H3
InChIKeyJDDBUOFJLQLZQC-UHFFFAOYSA-N
MW423.51 g/mol
LogP6.19
Rot. Bonds7

About methyl 3-[1-phenyl-3-(2-phenylbutanoyl)indol-5-yl]prop-2-enoate

methyl 3-[1-phenyl-3-(2-phenylbutanoyl)indol-5-yl]prop-2-enoate (PubChem CID 90969739) has the molecular formula C28H25NO3 and a molecular weight of 423.51 g/mol. Its IUPAC name is methyl 3-[1-phenyl-3-(2-phenylbutanoyl)indol-5-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[1-phenyl-3-(2-phenylbutanoyl)indol-5-yl]prop-2-enoate
PubChem CID90969739
Molecular FormulaC28H25NO3
Molecular Weight423.51 g/mol
Exact Mass423.18
IUPAC Namemethyl 3-[1-phenyl-3-(2-phenylbutanoyl)indol-5-yl]prop-2-enoate
SMILESCCC(C(=O)c1cn(-c2ccccc2)c2ccc(C=CC(=O)OC)cc12)c1ccccc1
InChIInChI=1S/C28H25NO3/c1-3-23(21-10-6-4-7-11-21)28(31)25-19-29(22-12-8-5-9-13-22)26-16-14-20(18-24(25)26)15-17-27(30)32-2/h4-19,23H,3H2,1-2H3
InChIKeyJDDBUOFJLQLZQC-UHFFFAOYSA-N
XLogP6.19
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.51
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-phenyl-3-(2-phenylbutanoyl)indol-5-yl]prop-2-enoate?
The IUPAC name of methyl 3-[1-phenyl-3-(2-phenylbutanoyl)indol-5-yl]prop-2-enoate (CID 90969739) is methyl 3-[1-phenyl-3-(2-phenylbutanoyl)indol-5-yl]prop-2-enoate.
What is the SMILES notation for methyl 3-[1-phenyl-3-(2-phenylbutanoyl)indol-5-yl]prop-2-enoate?
The canonical SMILES for methyl 3-[1-phenyl-3-(2-phenylbutanoyl)indol-5-yl]prop-2-enoate is CCC(C(=O)c1cn(-c2ccccc2)c2ccc(C=CC(=O)OC)cc12)c1ccccc1.
What is the InChIKey of methyl 3-[1-phenyl-3-(2-phenylbutanoyl)indol-5-yl]prop-2-enoate?
The InChIKey is JDDBUOFJLQLZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NO3/c1-3-23(21-10-6-4-7-11-21)28(31)25-19-29(22-12-8-5-9-13-22)26-16-14-20(18-24(25)26)15-17-27(30)32-2/h4-19,23H,3H2,1-2H3.
What are the key properties of methyl 3-[1-phenyl-3-(2-phenylbutanoyl)indol-5-yl]prop-2-enoate?
methyl 3-[1-phenyl-3-(2-phenylbutanoyl)indol-5-yl]prop-2-enoate has a molecular weight of 423.51 g/mol, XLogP of 6.19, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-phenyl-3-(2-phenylbutanoyl)indol-5-yl]prop-2-enoate is sourced from PubChem (CID 90969739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).