(E)-3-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]prop-2-enoic acid

C20H18FNO2 — CID 22715053

IUPAC(E)-3-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]prop-2-enoic acid
SMILESCC(C)n1c(/C=C/C(=O)O)c(-c2ccc(F)cc2)c2ccccc21
InChIInChI=1S/C20H18FNO2/c1-13(2)22-17-6-4-3-5-16(17)20(18(22)11-12-19(23)24)14-7-9-15(21)10-8-14/h3-13H,1-2H3,(H,23,24)/b12-11+
InChIKeyWILGJBMXJAZPTB-VAWYXSNFSA-N
MW323.37 g/mol
LogP5.13
Rot. Bonds4

About (E)-3-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]prop-2-enoic acid

(E)-3-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]prop-2-enoic acid (PubChem CID 22715053) has the molecular formula C20H18FNO2 and a molecular weight of 323.37 g/mol. Its IUPAC name is (E)-3-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]prop-2-enoic acid
PubChem CID22715053
Molecular FormulaC20H18FNO2
Molecular Weight323.37 g/mol
Exact Mass323.13
IUPAC Name(E)-3-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]prop-2-enoic acid
SMILESCC(C)n1c(/C=C/C(=O)O)c(-c2ccc(F)cc2)c2ccccc21
InChIInChI=1S/C20H18FNO2/c1-13(2)22-17-6-4-3-5-16(17)20(18(22)11-12-19(23)24)14-7-9-15(21)10-8-14/h3-13H,1-2H3,(H,23,24)/b12-11+
InChIKeyWILGJBMXJAZPTB-VAWYXSNFSA-N
XLogP5.13
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.37
LogP ≤ 55.13
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-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]prop-2-enoic acid (CID 22715053) is (E)-3-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]prop-2-enoic acid is CC(C)n1c(/C=C/C(=O)O)c(-c2ccc(F)cc2)c2ccccc21.
What is the InChIKey of (E)-3-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]prop-2-enoic acid?
The InChIKey is WILGJBMXJAZPTB-VAWYXSNFSA-N. The full InChI is InChI=1S/C20H18FNO2/c1-13(2)22-17-6-4-3-5-16(17)20(18(22)11-12-19(23)24)14-7-9-15(21)10-8-14/h3-13H,1-2H3,(H,23,24)/b12-11+.
What are the key properties of (E)-3-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]prop-2-enoic acid?
(E)-3-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]prop-2-enoic acid has a molecular weight of 323.37 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]prop-2-enoic acid is sourced from PubChem (CID 22715053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).