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

C24H20FNO2 — CID 23047436

IUPAC(E)-3-[1-(4-fluorophenyl)-3-propan-2-ylpyrrolo[2,1-a]isoquinolin-2-yl]prop-2-enoic acid
SMILESCC(C)c1c(/C=C/C(=O)O)c(-c2ccc(F)cc2)c2c3ccccc3ccn12
InChIInChI=1S/C24H20FNO2/c1-15(2)23-20(11-12-21(27)28)22(17-7-9-18(25)10-8-17)24-19-6-4-3-5-16(19)13-14-26(23)24/h3-15H,1-2H3,(H,27,28)/b12-11+
InChIKeyURTSGFLDCGEZRE-VAWYXSNFSA-N
MW373.43 g/mol
LogP6.12
Rot. Bonds4

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

(E)-3-[1-(4-fluorophenyl)-3-propan-2-ylpyrrolo[2,1-a]isoquinolin-2-yl]prop-2-enoic acid (PubChem CID 23047436) has the molecular formula C24H20FNO2 and a molecular weight of 373.43 g/mol. Its IUPAC name is (E)-3-[1-(4-fluorophenyl)-3-propan-2-ylpyrrolo[2,1-a]isoquinolin-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-(4-fluorophenyl)-3-propan-2-ylpyrrolo[2,1-a]isoquinolin-2-yl]prop-2-enoic acid
PubChem CID23047436
Molecular FormulaC24H20FNO2
Molecular Weight373.43 g/mol
Exact Mass373.15
IUPAC Name(E)-3-[1-(4-fluorophenyl)-3-propan-2-ylpyrrolo[2,1-a]isoquinolin-2-yl]prop-2-enoic acid
SMILESCC(C)c1c(/C=C/C(=O)O)c(-c2ccc(F)cc2)c2c3ccccc3ccn12
InChIInChI=1S/C24H20FNO2/c1-15(2)23-20(11-12-21(27)28)22(17-7-9-18(25)10-8-17)24-19-6-4-3-5-16(19)13-14-26(23)24/h3-15H,1-2H3,(H,27,28)/b12-11+
InChIKeyURTSGFLDCGEZRE-VAWYXSNFSA-N
XLogP6.12
TPSA41.71 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.43
LogP ≤ 56.12
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-[1-(4-fluorophenyl)-3-propan-2-ylpyrrolo[2,1-a]isoquinolin-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-(4-fluorophenyl)-3-propan-2-ylpyrrolo[2,1-a]isoquinolin-2-yl]prop-2-enoic acid (CID 23047436) is (E)-3-[1-(4-fluorophenyl)-3-propan-2-ylpyrrolo[2,1-a]isoquinolin-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-(4-fluorophenyl)-3-propan-2-ylpyrrolo[2,1-a]isoquinolin-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-(4-fluorophenyl)-3-propan-2-ylpyrrolo[2,1-a]isoquinolin-2-yl]prop-2-enoic acid is CC(C)c1c(/C=C/C(=O)O)c(-c2ccc(F)cc2)c2c3ccccc3ccn12.
What is the InChIKey of (E)-3-[1-(4-fluorophenyl)-3-propan-2-ylpyrrolo[2,1-a]isoquinolin-2-yl]prop-2-enoic acid?
The InChIKey is URTSGFLDCGEZRE-VAWYXSNFSA-N. The full InChI is InChI=1S/C24H20FNO2/c1-15(2)23-20(11-12-21(27)28)22(17-7-9-18(25)10-8-17)24-19-6-4-3-5-16(19)13-14-26(23)24/h3-15H,1-2H3,(H,27,28)/b12-11+.
What are the key properties of (E)-3-[1-(4-fluorophenyl)-3-propan-2-ylpyrrolo[2,1-a]isoquinolin-2-yl]prop-2-enoic acid?
(E)-3-[1-(4-fluorophenyl)-3-propan-2-ylpyrrolo[2,1-a]isoquinolin-2-yl]prop-2-enoic acid has a molecular weight of 373.43 g/mol, XLogP of 6.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-(4-fluorophenyl)-3-propan-2-ylpyrrolo[2,1-a]isoquinolin-2-yl]prop-2-enoic acid is sourced from PubChem (CID 23047436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).