(E)-3-[3-ethyl-1-(4-fluorophenyl)pyrrolo[2,1-a]isoquinolin-2-yl]prop-2-enoic acid

C23H18FNO2 — CID 23047413

IUPAC(E)-3-[3-ethyl-1-(4-fluorophenyl)pyrrolo[2,1-a]isoquinolin-2-yl]prop-2-enoic acid
SMILESCCc1c(/C=C/C(=O)O)c(-c2ccc(F)cc2)c2c3ccccc3ccn12
InChIInChI=1S/C23H18FNO2/c1-2-20-19(11-12-21(26)27)22(16-7-9-17(24)10-8-16)23-18-6-4-3-5-15(18)13-14-25(20)23/h3-14H,2H2,1H3,(H,26,27)/b12-11+
InChIKeyBHKOMBKGAOWJSI-VAWYXSNFSA-N
MW359.40 g/mol
LogP5.56
Rot. Bonds4

About (E)-3-[3-ethyl-1-(4-fluorophenyl)pyrrolo[2,1-a]isoquinolin-2-yl]prop-2-enoic acid

(E)-3-[3-ethyl-1-(4-fluorophenyl)pyrrolo[2,1-a]isoquinolin-2-yl]prop-2-enoic acid (PubChem CID 23047413) has the molecular formula C23H18FNO2 and a molecular weight of 359.40 g/mol. Its IUPAC name is (E)-3-[3-ethyl-1-(4-fluorophenyl)pyrrolo[2,1-a]isoquinolin-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-ethyl-1-(4-fluorophenyl)pyrrolo[2,1-a]isoquinolin-2-yl]prop-2-enoic acid
PubChem CID23047413
Molecular FormulaC23H18FNO2
Molecular Weight359.40 g/mol
Exact Mass359.13
IUPAC Name(E)-3-[3-ethyl-1-(4-fluorophenyl)pyrrolo[2,1-a]isoquinolin-2-yl]prop-2-enoic acid
SMILESCCc1c(/C=C/C(=O)O)c(-c2ccc(F)cc2)c2c3ccccc3ccn12
InChIInChI=1S/C23H18FNO2/c1-2-20-19(11-12-21(26)27)22(16-7-9-17(24)10-8-16)23-18-6-4-3-5-15(18)13-14-25(20)23/h3-14H,2H2,1H3,(H,26,27)/b12-11+
InChIKeyBHKOMBKGAOWJSI-VAWYXSNFSA-N
XLogP5.56
TPSA41.71 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.40
LogP ≤ 55.56
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-ethyl-1-(4-fluorophenyl)pyrrolo[2,1-a]isoquinolin-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-ethyl-1-(4-fluorophenyl)pyrrolo[2,1-a]isoquinolin-2-yl]prop-2-enoic acid (CID 23047413) is (E)-3-[3-ethyl-1-(4-fluorophenyl)pyrrolo[2,1-a]isoquinolin-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-ethyl-1-(4-fluorophenyl)pyrrolo[2,1-a]isoquinolin-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-ethyl-1-(4-fluorophenyl)pyrrolo[2,1-a]isoquinolin-2-yl]prop-2-enoic acid is CCc1c(/C=C/C(=O)O)c(-c2ccc(F)cc2)c2c3ccccc3ccn12.
What is the InChIKey of (E)-3-[3-ethyl-1-(4-fluorophenyl)pyrrolo[2,1-a]isoquinolin-2-yl]prop-2-enoic acid?
The InChIKey is BHKOMBKGAOWJSI-VAWYXSNFSA-N. The full InChI is InChI=1S/C23H18FNO2/c1-2-20-19(11-12-21(26)27)22(16-7-9-17(24)10-8-16)23-18-6-4-3-5-15(18)13-14-25(20)23/h3-14H,2H2,1H3,(H,26,27)/b12-11+.
What are the key properties of (E)-3-[3-ethyl-1-(4-fluorophenyl)pyrrolo[2,1-a]isoquinolin-2-yl]prop-2-enoic acid?
(E)-3-[3-ethyl-1-(4-fluorophenyl)pyrrolo[2,1-a]isoquinolin-2-yl]prop-2-enoic acid has a molecular weight of 359.40 g/mol, XLogP of 5.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-ethyl-1-(4-fluorophenyl)pyrrolo[2,1-a]isoquinolin-2-yl]prop-2-enoic acid is sourced from PubChem (CID 23047413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).