(E)-3-[3-(4-fluorophenyl)-1-propan-2-ylpyrrolo[2,1-a]isoquinolin-2-yl]prop-2-enal

C24H20FNO — CID 23047447

IUPAC(E)-3-[3-(4-fluorophenyl)-1-propan-2-ylpyrrolo[2,1-a]isoquinolin-2-yl]prop-2-enal
SMILESCC(C)c1c(/C=C/C=O)c(-c2ccc(F)cc2)n2ccc3ccccc3c12
InChIInChI=1S/C24H20FNO/c1-16(2)22-21(8-5-15-27)23(18-9-11-19(25)12-10-18)26-14-13-17-6-3-4-7-20(17)24(22)26/h3-16H,1-2H3/b8-5+
InChIKeyBJRAMTCTCIBGLG-VMPITWQZSA-N
MW357.43 g/mol
LogP6.23
Rot. Bonds4

About (E)-3-[3-(4-fluorophenyl)-1-propan-2-ylpyrrolo[2,1-a]isoquinolin-2-yl]prop-2-enal

(E)-3-[3-(4-fluorophenyl)-1-propan-2-ylpyrrolo[2,1-a]isoquinolin-2-yl]prop-2-enal (PubChem CID 23047447) has the molecular formula C24H20FNO and a molecular weight of 357.43 g/mol. Its IUPAC name is (E)-3-[3-(4-fluorophenyl)-1-propan-2-ylpyrrolo[2,1-a]isoquinolin-2-yl]prop-2-enal.

Molecular Properties

Compound Name(E)-3-[3-(4-fluorophenyl)-1-propan-2-ylpyrrolo[2,1-a]isoquinolin-2-yl]prop-2-enal
PubChem CID23047447
Molecular FormulaC24H20FNO
Molecular Weight357.43 g/mol
Exact Mass357.15
IUPAC Name(E)-3-[3-(4-fluorophenyl)-1-propan-2-ylpyrrolo[2,1-a]isoquinolin-2-yl]prop-2-enal
SMILESCC(C)c1c(/C=C/C=O)c(-c2ccc(F)cc2)n2ccc3ccccc3c12
InChIInChI=1S/C24H20FNO/c1-16(2)22-21(8-5-15-27)23(18-9-11-19(25)12-10-18)26-14-13-17-6-3-4-7-20(17)24(22)26/h3-16H,1-2H3/b8-5+
InChIKeyBJRAMTCTCIBGLG-VMPITWQZSA-N
XLogP6.23
TPSA21.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.43
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-ylpyrrolo[2,1-a]isoquinolin-2-yl]prop-2-enal?
The IUPAC name of (E)-3-[3-(4-fluorophenyl)-1-propan-2-ylpyrrolo[2,1-a]isoquinolin-2-yl]prop-2-enal (CID 23047447) is (E)-3-[3-(4-fluorophenyl)-1-propan-2-ylpyrrolo[2,1-a]isoquinolin-2-yl]prop-2-enal.
What is the SMILES notation for (E)-3-[3-(4-fluorophenyl)-1-propan-2-ylpyrrolo[2,1-a]isoquinolin-2-yl]prop-2-enal?
The canonical SMILES for (E)-3-[3-(4-fluorophenyl)-1-propan-2-ylpyrrolo[2,1-a]isoquinolin-2-yl]prop-2-enal is CC(C)c1c(/C=C/C=O)c(-c2ccc(F)cc2)n2ccc3ccccc3c12.
What is the InChIKey of (E)-3-[3-(4-fluorophenyl)-1-propan-2-ylpyrrolo[2,1-a]isoquinolin-2-yl]prop-2-enal?
The InChIKey is BJRAMTCTCIBGLG-VMPITWQZSA-N. The full InChI is InChI=1S/C24H20FNO/c1-16(2)22-21(8-5-15-27)23(18-9-11-19(25)12-10-18)26-14-13-17-6-3-4-7-20(17)24(22)26/h3-16H,1-2H3/b8-5+.
What are the key properties of (E)-3-[3-(4-fluorophenyl)-1-propan-2-ylpyrrolo[2,1-a]isoquinolin-2-yl]prop-2-enal?
(E)-3-[3-(4-fluorophenyl)-1-propan-2-ylpyrrolo[2,1-a]isoquinolin-2-yl]prop-2-enal has a molecular weight of 357.43 g/mol, XLogP of 6.23, 4 rotatable bonds, 0 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-ylpyrrolo[2,1-a]isoquinolin-2-yl]prop-2-enal is sourced from PubChem (CID 23047447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).