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

C23H20FNO — CID 23047402

IUPAC(E)-3-[3-ethyl-1-(4-fluorophenyl)pyrrolo[2,1-a]isoquinolin-2-yl]prop-1-en-1-ol
SMILESCCc1c(C/C=C/O)c(-c2ccc(F)cc2)c2c3ccccc3ccn12
InChIInChI=1S/C23H20FNO/c1-2-21-20(8-5-15-26)22(17-9-11-18(24)12-10-17)23-19-7-4-3-6-16(19)13-14-25(21)23/h3-7,9-15,26H,2,8H2,1H3/b15-5+
InChIKeyJFAIUBSNLFMNQE-PJQLUOCWSA-N
MW345.42 g/mol
LogP6.08
Rot. Bonds4

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

(E)-3-[3-ethyl-1-(4-fluorophenyl)pyrrolo[2,1-a]isoquinolin-2-yl]prop-1-en-1-ol (PubChem CID 23047402) has the molecular formula C23H20FNO and a molecular weight of 345.42 g/mol. Its IUPAC name is (E)-3-[3-ethyl-1-(4-fluorophenyl)pyrrolo[2,1-a]isoquinolin-2-yl]prop-1-en-1-ol.

Molecular Properties

Compound Name(E)-3-[3-ethyl-1-(4-fluorophenyl)pyrrolo[2,1-a]isoquinolin-2-yl]prop-1-en-1-ol
PubChem CID23047402
Molecular FormulaC23H20FNO
Molecular Weight345.42 g/mol
Exact Mass345.15
IUPAC Name(E)-3-[3-ethyl-1-(4-fluorophenyl)pyrrolo[2,1-a]isoquinolin-2-yl]prop-1-en-1-ol
SMILESCCc1c(C/C=C/O)c(-c2ccc(F)cc2)c2c3ccccc3ccn12
InChIInChI=1S/C23H20FNO/c1-2-21-20(8-5-15-26)22(17-9-11-18(24)12-10-17)23-19-7-4-3-6-16(19)13-14-25(21)23/h3-7,9-15,26H,2,8H2,1H3/b15-5+
InChIKeyJFAIUBSNLFMNQE-PJQLUOCWSA-N
XLogP6.08
TPSA24.64 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.42
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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-1-en-1-ol?
The IUPAC name of (E)-3-[3-ethyl-1-(4-fluorophenyl)pyrrolo[2,1-a]isoquinolin-2-yl]prop-1-en-1-ol (CID 23047402) is (E)-3-[3-ethyl-1-(4-fluorophenyl)pyrrolo[2,1-a]isoquinolin-2-yl]prop-1-en-1-ol.
What is the SMILES notation for (E)-3-[3-ethyl-1-(4-fluorophenyl)pyrrolo[2,1-a]isoquinolin-2-yl]prop-1-en-1-ol?
The canonical SMILES for (E)-3-[3-ethyl-1-(4-fluorophenyl)pyrrolo[2,1-a]isoquinolin-2-yl]prop-1-en-1-ol is CCc1c(C/C=C/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-1-en-1-ol?
The InChIKey is JFAIUBSNLFMNQE-PJQLUOCWSA-N. The full InChI is InChI=1S/C23H20FNO/c1-2-21-20(8-5-15-26)22(17-9-11-18(24)12-10-17)23-19-7-4-3-6-16(19)13-14-25(21)23/h3-7,9-15,26H,2,8H2,1H3/b15-5+.
What are the key properties of (E)-3-[3-ethyl-1-(4-fluorophenyl)pyrrolo[2,1-a]isoquinolin-2-yl]prop-1-en-1-ol?
(E)-3-[3-ethyl-1-(4-fluorophenyl)pyrrolo[2,1-a]isoquinolin-2-yl]prop-1-en-1-ol has a molecular weight of 345.42 g/mol, XLogP of 6.08, 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-1-en-1-ol is sourced from PubChem (CID 23047402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).