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

C24H22FNO — CID 23047454

IUPAC(E)-3-[3-(4-fluorophenyl)-1-propan-2-ylpyrrolo[2,1-a]isoquinolin-2-yl]prop-1-en-1-ol
SMILESCC(C)c1c(C/C=C/O)c(-c2ccc(F)cc2)n2ccc3ccccc3c12
InChIInChI=1S/C24H22FNO/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/h3-7,9-16,27H,8H2,1-2H3/b15-5+
InChIKeyOIOMVNBJEDSHOC-PJQLUOCWSA-N
MW359.44 g/mol
LogP6.64
Rot. Bonds4

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

(E)-3-[3-(4-fluorophenyl)-1-propan-2-ylpyrrolo[2,1-a]isoquinolin-2-yl]prop-1-en-1-ol (PubChem CID 23047454) has the molecular formula C24H22FNO and a molecular weight of 359.44 g/mol. Its IUPAC name is (E)-3-[3-(4-fluorophenyl)-1-propan-2-ylpyrrolo[2,1-a]isoquinolin-2-yl]prop-1-en-1-ol.

Molecular Properties

Compound Name(E)-3-[3-(4-fluorophenyl)-1-propan-2-ylpyrrolo[2,1-a]isoquinolin-2-yl]prop-1-en-1-ol
PubChem CID23047454
Molecular FormulaC24H22FNO
Molecular Weight359.44 g/mol
Exact Mass359.17
IUPAC Name(E)-3-[3-(4-fluorophenyl)-1-propan-2-ylpyrrolo[2,1-a]isoquinolin-2-yl]prop-1-en-1-ol
SMILESCC(C)c1c(C/C=C/O)c(-c2ccc(F)cc2)n2ccc3ccccc3c12
InChIInChI=1S/C24H22FNO/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/h3-7,9-16,27H,8H2,1-2H3/b15-5+
InChIKeyOIOMVNBJEDSHOC-PJQLUOCWSA-N
XLogP6.64
TPSA24.64 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.44
LogP ≤ 56.64
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-(4-fluorophenyl)-1-propan-2-ylpyrrolo[2,1-a]isoquinolin-2-yl]prop-1-en-1-ol?
The IUPAC name of (E)-3-[3-(4-fluorophenyl)-1-propan-2-ylpyrrolo[2,1-a]isoquinolin-2-yl]prop-1-en-1-ol (CID 23047454) is (E)-3-[3-(4-fluorophenyl)-1-propan-2-ylpyrrolo[2,1-a]isoquinolin-2-yl]prop-1-en-1-ol.
What is the SMILES notation for (E)-3-[3-(4-fluorophenyl)-1-propan-2-ylpyrrolo[2,1-a]isoquinolin-2-yl]prop-1-en-1-ol?
The canonical SMILES for (E)-3-[3-(4-fluorophenyl)-1-propan-2-ylpyrrolo[2,1-a]isoquinolin-2-yl]prop-1-en-1-ol 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-1-en-1-ol?
The InChIKey is OIOMVNBJEDSHOC-PJQLUOCWSA-N. The full InChI is InChI=1S/C24H22FNO/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/h3-7,9-16,27H,8H2,1-2H3/b15-5+.
What are the key properties of (E)-3-[3-(4-fluorophenyl)-1-propan-2-ylpyrrolo[2,1-a]isoquinolin-2-yl]prop-1-en-1-ol?
(E)-3-[3-(4-fluorophenyl)-1-propan-2-ylpyrrolo[2,1-a]isoquinolin-2-yl]prop-1-en-1-ol has a molecular weight of 359.44 g/mol, XLogP of 6.64, 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-ylpyrrolo[2,1-a]isoquinolin-2-yl]prop-1-en-1-ol is sourced from PubChem (CID 23047454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).