(Z)-2-ethyl-4-(4-fluoroindol-1-yl)but-2-enoic acid

C14H14FNO2 — CID 82791576

IUPAC(Z)-2-ethyl-4-(4-fluoroindol-1-yl)but-2-enoic acid
SMILESCC/C(=C/Cn1ccc2c(F)cccc21)C(=O)O
InChIInChI=1S/C14H14FNO2/c1-2-10(14(17)18)6-8-16-9-7-11-12(15)4-3-5-13(11)16/h3-7,9H,2,8H2,1H3,(H,17,18)/b10-6-
InChIKeyZXYRYDKRGDWTOP-POHAHGRESA-N
MW247.27 g/mol
LogP3.20
Rot. Bonds4

About (Z)-2-ethyl-4-(4-fluoroindol-1-yl)but-2-enoic acid

(Z)-2-ethyl-4-(4-fluoroindol-1-yl)but-2-enoic acid (PubChem CID 82791576) has the molecular formula C14H14FNO2 and a molecular weight of 247.27 g/mol. Its IUPAC name is (Z)-2-ethyl-4-(4-fluoroindol-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-ethyl-4-(4-fluoroindol-1-yl)but-2-enoic acid
PubChem CID82791576
Molecular FormulaC14H14FNO2
Molecular Weight247.27 g/mol
Exact Mass247.10
IUPAC Name(Z)-2-ethyl-4-(4-fluoroindol-1-yl)but-2-enoic acid
SMILESCC/C(=C/Cn1ccc2c(F)cccc21)C(=O)O
InChIInChI=1S/C14H14FNO2/c1-2-10(14(17)18)6-8-16-9-7-11-12(15)4-3-5-13(11)16/h3-7,9H,2,8H2,1H3,(H,17,18)/b10-6-
InChIKeyZXYRYDKRGDWTOP-POHAHGRESA-N
XLogP3.20
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 53.20
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 (Z)-2-ethyl-4-(4-fluoroindol-1-yl)but-2-enoic acid?
The IUPAC name of (Z)-2-ethyl-4-(4-fluoroindol-1-yl)but-2-enoic acid (CID 82791576) is (Z)-2-ethyl-4-(4-fluoroindol-1-yl)but-2-enoic acid.
What is the SMILES notation for (Z)-2-ethyl-4-(4-fluoroindol-1-yl)but-2-enoic acid?
The canonical SMILES for (Z)-2-ethyl-4-(4-fluoroindol-1-yl)but-2-enoic acid is CC/C(=C/Cn1ccc2c(F)cccc21)C(=O)O.
What is the InChIKey of (Z)-2-ethyl-4-(4-fluoroindol-1-yl)but-2-enoic acid?
The InChIKey is ZXYRYDKRGDWTOP-POHAHGRESA-N. The full InChI is InChI=1S/C14H14FNO2/c1-2-10(14(17)18)6-8-16-9-7-11-12(15)4-3-5-13(11)16/h3-7,9H,2,8H2,1H3,(H,17,18)/b10-6-.
What are the key properties of (Z)-2-ethyl-4-(4-fluoroindol-1-yl)but-2-enoic acid?
(Z)-2-ethyl-4-(4-fluoroindol-1-yl)but-2-enoic acid has a molecular weight of 247.27 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-ethyl-4-(4-fluoroindol-1-yl)but-2-enoic acid is sourced from PubChem (CID 82791576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).