1-(1-butyl-7-methoxyindol-3-yl)-2-(4-fluorophenyl)ethanone

C21H22FNO2 — CID 71656931

IUPAC1-(1-butyl-7-methoxyindol-3-yl)-2-(4-fluorophenyl)ethanone
SMILESCCCCn1cc(C(=O)Cc2ccc(F)cc2)c2cccc(OC)c21
InChIInChI=1S/C21H22FNO2/c1-3-4-12-23-14-18(17-6-5-7-20(25-2)21(17)23)19(24)13-15-8-10-16(22)11-9-15/h5-11,14H,3-4,12-13H2,1-2H3
InChIKeyAVGNUYHZHKVVFB-UHFFFAOYSA-N
MW339.41 g/mol
LogP5.01
Rot. Bonds7

About 1-(1-butyl-7-methoxyindol-3-yl)-2-(4-fluorophenyl)ethanone

1-(1-butyl-7-methoxyindol-3-yl)-2-(4-fluorophenyl)ethanone (PubChem CID 71656931) has the molecular formula C21H22FNO2 and a molecular weight of 339.41 g/mol. Its IUPAC name is 1-(1-butyl-7-methoxyindol-3-yl)-2-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-(1-butyl-7-methoxyindol-3-yl)-2-(4-fluorophenyl)ethanone
PubChem CID71656931
Molecular FormulaC21H22FNO2
Molecular Weight339.41 g/mol
Exact Mass339.16
IUPAC Name1-(1-butyl-7-methoxyindol-3-yl)-2-(4-fluorophenyl)ethanone
SMILESCCCCn1cc(C(=O)Cc2ccc(F)cc2)c2cccc(OC)c21
InChIInChI=1S/C21H22FNO2/c1-3-4-12-23-14-18(17-6-5-7-20(25-2)21(17)23)19(24)13-15-8-10-16(22)11-9-15/h5-11,14H,3-4,12-13H2,1-2H3
InChIKeyAVGNUYHZHKVVFB-UHFFFAOYSA-N
XLogP5.01
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.41
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-methoxyphenyl)(1-pentyl-1H-indol-3-yl)methanone
CID 56841530
1-Pentyl-1H-indole-3-carboxylic acid 8-quinolinyl ester
CID 71604304
Jwh 081
CID 10547208
Jwh 250
CID 44397540
Jwh 302
CID 11493740
2-(4-Methoxyphenyl)-1-(1-pentylindol-3-YL)ethanone
CID 44397641
SR-18
CID 53394099
5-fluoro-PB-22
CID 72710774
Methanone, (2-methoxy-1-naphthalenyl)(1-pentyl-1H-indol-3-yl)-
CID 11268746
Unii-1U7V49ntqg
CID 10091392
7-methoxy-1-(oxan-4-ylmethyl)-3-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-1H-indole
CID 11595816
Jwh-166
CID 11372171

Frequently Asked Questions

What is the IUPAC name of 1-(1-butyl-7-methoxyindol-3-yl)-2-(4-fluorophenyl)ethanone?
The IUPAC name of 1-(1-butyl-7-methoxyindol-3-yl)-2-(4-fluorophenyl)ethanone (CID 71656931) is 1-(1-butyl-7-methoxyindol-3-yl)-2-(4-fluorophenyl)ethanone.
What is the SMILES notation for 1-(1-butyl-7-methoxyindol-3-yl)-2-(4-fluorophenyl)ethanone?
The canonical SMILES for 1-(1-butyl-7-methoxyindol-3-yl)-2-(4-fluorophenyl)ethanone is CCCCn1cc(C(=O)Cc2ccc(F)cc2)c2cccc(OC)c21.
What is the InChIKey of 1-(1-butyl-7-methoxyindol-3-yl)-2-(4-fluorophenyl)ethanone?
The InChIKey is AVGNUYHZHKVVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO2/c1-3-4-12-23-14-18(17-6-5-7-20(25-2)21(17)23)19(24)13-15-8-10-16(22)11-9-15/h5-11,14H,3-4,12-13H2,1-2H3.
What are the key properties of 1-(1-butyl-7-methoxyindol-3-yl)-2-(4-fluorophenyl)ethanone?
1-(1-butyl-7-methoxyindol-3-yl)-2-(4-fluorophenyl)ethanone has a molecular weight of 339.41 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-butyl-7-methoxyindol-3-yl)-2-(4-fluorophenyl)ethanone is sourced from PubChem (CID 71656931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).