(E)-3-[1-phenyl-3-(2-phenylethyl)indol-5-yl]prop-2-enoic acid

C25H21NO2 — CID 59317848

IUPAC(E)-3-[1-phenyl-3-(2-phenylethyl)indol-5-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc2c(c1)c(CCc1ccccc1)cn2-c1ccccc1
InChIInChI=1S/C25H21NO2/c27-25(28)16-13-20-12-15-24-23(17-20)21(14-11-19-7-3-1-4-8-19)18-26(24)22-9-5-2-6-10-22/h1-10,12-13,15-18H,11,14H2,(H,27,28)/b16-13+
InChIKeyRSIQENTVKXZIBD-DTQAZKPQSA-N
MW367.45 g/mol
LogP5.51
Rot. Bonds6

About (E)-3-[1-phenyl-3-(2-phenylethyl)indol-5-yl]prop-2-enoic acid

(E)-3-[1-phenyl-3-(2-phenylethyl)indol-5-yl]prop-2-enoic acid (PubChem CID 59317848) has the molecular formula C25H21NO2 and a molecular weight of 367.45 g/mol. Its IUPAC name is (E)-3-[1-phenyl-3-(2-phenylethyl)indol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-phenyl-3-(2-phenylethyl)indol-5-yl]prop-2-enoic acid
PubChem CID59317848
Molecular FormulaC25H21NO2
Molecular Weight367.45 g/mol
Exact Mass367.16
IUPAC Name(E)-3-[1-phenyl-3-(2-phenylethyl)indol-5-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc2c(c1)c(CCc1ccccc1)cn2-c1ccccc1
InChIInChI=1S/C25H21NO2/c27-25(28)16-13-20-12-15-24-23(17-20)21(14-11-19-7-3-1-4-8-19)18-26(24)22-9-5-2-6-10-22/h1-10,12-13,15-18H,11,14H2,(H,27,28)/b16-13+
InChIKeyRSIQENTVKXZIBD-DTQAZKPQSA-N
XLogP5.51
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.45
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (E)-3-[1-phenyl-3-(2-phenylethyl)indol-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-phenyl-3-(2-phenylethyl)indol-5-yl]prop-2-enoic acid (CID 59317848) is (E)-3-[1-phenyl-3-(2-phenylethyl)indol-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-phenyl-3-(2-phenylethyl)indol-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-phenyl-3-(2-phenylethyl)indol-5-yl]prop-2-enoic acid is O=C(O)/C=C/c1ccc2c(c1)c(CCc1ccccc1)cn2-c1ccccc1.
What is the InChIKey of (E)-3-[1-phenyl-3-(2-phenylethyl)indol-5-yl]prop-2-enoic acid?
The InChIKey is RSIQENTVKXZIBD-DTQAZKPQSA-N. The full InChI is InChI=1S/C25H21NO2/c27-25(28)16-13-20-12-15-24-23(17-20)21(14-11-19-7-3-1-4-8-19)18-26(24)22-9-5-2-6-10-22/h1-10,12-13,15-18H,11,14H2,(H,27,28)/b16-13+.
What are the key properties of (E)-3-[1-phenyl-3-(2-phenylethyl)indol-5-yl]prop-2-enoic acid?
(E)-3-[1-phenyl-3-(2-phenylethyl)indol-5-yl]prop-2-enoic acid has a molecular weight of 367.45 g/mol, XLogP of 5.51, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-phenyl-3-(2-phenylethyl)indol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 59317848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).