(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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Related Compounds

1-(4-Fluoro-phenyl)-3-{4-[4-(4-fluoro-phenyl)-piperidin-1-yl]-butyl}-1H-indole
CID 10049124
1-(4-Fluoro-phenyl)-3-[4-(4-phenyl-piperidin-1-yl)-butyl]-1H-indole
CID 10342427
5-Fluoro-1-(4-fluoro-phenyl)-3-(1-methyl-1,2,3,6-tetrahydro-pyridin-4-yl)-1H-indole
CID 15006441
3-(1-benzyl-1H-indol-3-yl)propan-1-ol
CID 2053700
3-(1-phenyl-1H-indol-3-yl)-1-propanol
CID 2055004
Benzindopyrine
CID 21770
4-{[(1E)-5-fluoro-2,3-dihydro-1H-inden-1-ylidene]methyl}quinoline
CID 6539815
(Quinolinemethylene)indane 31b
CID 6539816
3-(4-Fluorophenyl)-1-hydroxyethyl-2-pyridin-4-yl-1H-pyrrolo[3,2-b]pyridine
CID 23647184
1-(4-Fluoro-phenyl)-3-[4-(4-phenyl-piperazin-1-yl)-butyl]-1H-indole
CID 10365227
7-Fluoro-4-(4-methylpiperazin-1-yl)pyrrolo[1,2-a]quinoline
CID 44325521
2-{1-methyl-4-[(1-methyl-1H-indol-3-yl)methyl]piperazin-2-yl}ethanol
CID 23723472

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).