1-[1-[4-[1-(4-fluorophenyl)azepan-4-yl]butyl]indol-3-yl]ethanone

C26H31FN2O — CID 143502496

IUPAC1-[1-[4-[1-(4-fluorophenyl)azepan-4-yl]butyl]indol-3-yl]ethanone
SMILESCC(=O)c1cn(CCCCC2CCCN(c3ccc(F)cc3)CC2)c2ccccc12
InChIInChI=1S/C26H31FN2O/c1-20(30)25-19-29(26-10-3-2-9-24(25)26)16-5-4-7-21-8-6-17-28(18-15-21)23-13-11-22(27)12-14-23/h2-3,9-14,19,21H,4-8,15-18H2,1H3
InChIKeyHHQRODMMSOJIAS-UHFFFAOYSA-N
MW406.55 g/mol
LogP6.46
Rot. Bonds7

About 1-[1-[4-[1-(4-fluorophenyl)azepan-4-yl]butyl]indol-3-yl]ethanone

1-[1-[4-[1-(4-fluorophenyl)azepan-4-yl]butyl]indol-3-yl]ethanone (PubChem CID 143502496) has the molecular formula C26H31FN2O and a molecular weight of 406.55 g/mol. Its IUPAC name is 1-[1-[4-[1-(4-fluorophenyl)azepan-4-yl]butyl]indol-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-[4-[1-(4-fluorophenyl)azepan-4-yl]butyl]indol-3-yl]ethanone
PubChem CID143502496
Molecular FormulaC26H31FN2O
Molecular Weight406.55 g/mol
Exact Mass406.24
IUPAC Name1-[1-[4-[1-(4-fluorophenyl)azepan-4-yl]butyl]indol-3-yl]ethanone
SMILESCC(=O)c1cn(CCCCC2CCCN(c3ccc(F)cc3)CC2)c2ccccc12
InChIInChI=1S/C26H31FN2O/c1-20(30)25-19-29(26-10-3-2-9-24(25)26)16-5-4-7-21-8-6-17-28(18-15-21)23-13-11-22(27)12-14-23/h2-3,9-14,19,21H,4-8,15-18H2,1H3
InChIKeyHHQRODMMSOJIAS-UHFFFAOYSA-N
XLogP6.46
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.55
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

morpholin-4-yl-[1-(4-piperidin-4-ylbutyl)indol-3-yl]methanone
CID 178132767
1-[1-[3-[4-(cyclopropylmethoxy)piperidin-1-yl]propyl]indol-3-yl]ethanone
CID 23641881
N-[1-[3-(3-acetylindol-1-yl)propyl]pyrrolidin-3-yl]acetamide
CID 69451477
2-(1-ethylindol-3-yl)-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethanone
CID 86874234
1-[1-[4-[3-(cyclopropylmethoxy)-8-azabicyclo[3.2.1]octan-8-yl]butyl]indol-3-yl]ethanone
CID 58968275
1-[2-(1-methylpiperidin-2-yl)ethyl]indole-3-carboxylic acid
CID 67255296
1-[1-[3-(4-butylpiperidin-1-yl)propyl]-6-methoxyindol-3-yl]ethanone;1-[1-[3-(4-hexylidenepiperidin-1-yl)propyl]indol-3-yl]ethanone;1-[1-[3-(4-hexylpiperidin-1-yl)propyl]indol-3-yl]ethanone
CID 162141201
1-[1-[2-[6-(cyclopropylmethoxy)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]ethyl]indol-3-yl]ethanone
CID 71175829
1-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-(furan-3-yl)indole
CID 56640868
1-[5-fluoro-1-(2-piperidin-1-ylethyl)indol-3-yl]ethanone
CID 117098731
3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-1-(1-methylindol-3-yl)propan-1-one
CID 10429753
(4-fluorophenyl)-[1-(2-morpholin-4-ylethyl)indol-3-yl]methanone
CID 170857357

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-[1-(4-fluorophenyl)azepan-4-yl]butyl]indol-3-yl]ethanone?
The IUPAC name of 1-[1-[4-[1-(4-fluorophenyl)azepan-4-yl]butyl]indol-3-yl]ethanone (CID 143502496) is 1-[1-[4-[1-(4-fluorophenyl)azepan-4-yl]butyl]indol-3-yl]ethanone.
What is the SMILES notation for 1-[1-[4-[1-(4-fluorophenyl)azepan-4-yl]butyl]indol-3-yl]ethanone?
The canonical SMILES for 1-[1-[4-[1-(4-fluorophenyl)azepan-4-yl]butyl]indol-3-yl]ethanone is CC(=O)c1cn(CCCCC2CCCN(c3ccc(F)cc3)CC2)c2ccccc12.
What is the InChIKey of 1-[1-[4-[1-(4-fluorophenyl)azepan-4-yl]butyl]indol-3-yl]ethanone?
The InChIKey is HHQRODMMSOJIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN2O/c1-20(30)25-19-29(26-10-3-2-9-24(25)26)16-5-4-7-21-8-6-17-28(18-15-21)23-13-11-22(27)12-14-23/h2-3,9-14,19,21H,4-8,15-18H2,1H3.
What are the key properties of 1-[1-[4-[1-(4-fluorophenyl)azepan-4-yl]butyl]indol-3-yl]ethanone?
1-[1-[4-[1-(4-fluorophenyl)azepan-4-yl]butyl]indol-3-yl]ethanone has a molecular weight of 406.55 g/mol, XLogP of 6.46, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-[1-(4-fluorophenyl)azepan-4-yl]butyl]indol-3-yl]ethanone is sourced from PubChem (CID 143502496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).