[1-[(4-fluorophenyl)methyl]-4-methoxyindol-3-yl]-[2-(1-hydroxyethenyl)pyrrolidin-1-yl]methanone

C23H23FN2O3 — CID 71595668

IUPAC[1-[(4-fluorophenyl)methyl]-4-methoxyindol-3-yl]-[2-(1-hydroxyethenyl)pyrrolidin-1-yl]methanone
SMILESC=C(O)C1CCCN1C(=O)c1cn(Cc2ccc(F)cc2)c2cccc(OC)c12
InChIInChI=1S/C23H23FN2O3/c1-15(27)19-6-4-12-26(19)23(28)18-14-25(13-16-8-10-17(24)11-9-16)20-5-3-7-21(29-2)22(18)20/h3,5,7-11,14,19,27H,1,4,6,12-13H2,2H3
InChIKeyXKKVBIBLEKEKCI-UHFFFAOYSA-N
MW394.45 g/mol
LogP4.51
Rot. Bonds5

About [1-[(4-fluorophenyl)methyl]-4-methoxyindol-3-yl]-[2-(1-hydroxyethenyl)pyrrolidin-1-yl]methanone

[1-[(4-fluorophenyl)methyl]-4-methoxyindol-3-yl]-[2-(1-hydroxyethenyl)pyrrolidin-1-yl]methanone (PubChem CID 71595668) has the molecular formula C23H23FN2O3 and a molecular weight of 394.45 g/mol. Its IUPAC name is [1-[(4-fluorophenyl)methyl]-4-methoxyindol-3-yl]-[2-(1-hydroxyethenyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[1-[(4-fluorophenyl)methyl]-4-methoxyindol-3-yl]-[2-(1-hydroxyethenyl)pyrrolidin-1-yl]methanone
PubChem CID71595668
Molecular FormulaC23H23FN2O3
Molecular Weight394.45 g/mol
Exact Mass394.17
IUPAC Name[1-[(4-fluorophenyl)methyl]-4-methoxyindol-3-yl]-[2-(1-hydroxyethenyl)pyrrolidin-1-yl]methanone
SMILESC=C(O)C1CCCN1C(=O)c1cn(Cc2ccc(F)cc2)c2cccc(OC)c12
InChIInChI=1S/C23H23FN2O3/c1-15(27)19-6-4-12-26(19)23(28)18-14-25(13-16-8-10-17(24)11-9-16)20-5-3-7-21(29-2)22(18)20/h3,5,7-11,14,19,27H,1,4,6,12-13H2,2H3
InChIKeyXKKVBIBLEKEKCI-UHFFFAOYSA-N
XLogP4.51
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

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3-(6-methoxy-1-methyl-1H-indol-3-yl)-4-(1-methyl-1H-indol-3-yl)-2,5-dihydro-1H-pyrrole-2,5-dione
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Frequently Asked Questions

What is the IUPAC name of [1-[(4-fluorophenyl)methyl]-4-methoxyindol-3-yl]-[2-(1-hydroxyethenyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [1-[(4-fluorophenyl)methyl]-4-methoxyindol-3-yl]-[2-(1-hydroxyethenyl)pyrrolidin-1-yl]methanone (CID 71595668) is [1-[(4-fluorophenyl)methyl]-4-methoxyindol-3-yl]-[2-(1-hydroxyethenyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [1-[(4-fluorophenyl)methyl]-4-methoxyindol-3-yl]-[2-(1-hydroxyethenyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [1-[(4-fluorophenyl)methyl]-4-methoxyindol-3-yl]-[2-(1-hydroxyethenyl)pyrrolidin-1-yl]methanone is C=C(O)C1CCCN1C(=O)c1cn(Cc2ccc(F)cc2)c2cccc(OC)c12.
What is the InChIKey of [1-[(4-fluorophenyl)methyl]-4-methoxyindol-3-yl]-[2-(1-hydroxyethenyl)pyrrolidin-1-yl]methanone?
The InChIKey is XKKVBIBLEKEKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O3/c1-15(27)19-6-4-12-26(19)23(28)18-14-25(13-16-8-10-17(24)11-9-16)20-5-3-7-21(29-2)22(18)20/h3,5,7-11,14,19,27H,1,4,6,12-13H2,2H3.
What are the key properties of [1-[(4-fluorophenyl)methyl]-4-methoxyindol-3-yl]-[2-(1-hydroxyethenyl)pyrrolidin-1-yl]methanone?
[1-[(4-fluorophenyl)methyl]-4-methoxyindol-3-yl]-[2-(1-hydroxyethenyl)pyrrolidin-1-yl]methanone has a molecular weight of 394.45 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-fluorophenyl)methyl]-4-methoxyindol-3-yl]-[2-(1-hydroxyethenyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 71595668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).