[1-butyl-5-(4-fluorophenoxy)indol-3-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone

C33H37FN2O3 — CID 85470273

IUPAC[1-butyl-5-(4-fluorophenoxy)indol-3-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
SMILESCCCCn1cc(C(=O)c2ccc(OCCCN3CCCCC3)cc2)c2cc(Oc3ccc(F)cc3)ccc21
InChIInChI=1S/C33H37FN2O3/c1-2-3-21-36-24-31(30-23-29(16-17-32(30)36)39-28-14-10-26(34)11-15-28)33(37)25-8-12-27(13-9-25)38-22-7-20-35-18-5-4-6-19-35/h8-17,23-24H,2-7,18-22H2,1H3
InChIKeyFAAOAOWGMILBIE-UHFFFAOYSA-N
MW528.67 g/mol
LogP7.86
Rot. Bonds12

About [1-butyl-5-(4-fluorophenoxy)indol-3-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone

[1-butyl-5-(4-fluorophenoxy)indol-3-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone (PubChem CID 85470273) has the molecular formula C33H37FN2O3 and a molecular weight of 528.67 g/mol. Its IUPAC name is [1-butyl-5-(4-fluorophenoxy)indol-3-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone.

Molecular Properties

Compound Name[1-butyl-5-(4-fluorophenoxy)indol-3-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
PubChem CID85470273
Molecular FormulaC33H37FN2O3
Molecular Weight528.67 g/mol
Exact Mass528.28
IUPAC Name[1-butyl-5-(4-fluorophenoxy)indol-3-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
SMILESCCCCn1cc(C(=O)c2ccc(OCCCN3CCCCC3)cc2)c2cc(Oc3ccc(F)cc3)ccc21
InChIInChI=1S/C33H37FN2O3/c1-2-3-21-36-24-31(30-23-29(16-17-32(30)36)39-28-14-10-26(34)11-15-28)33(37)25-8-12-27(13-9-25)38-22-7-20-35-18-5-4-6-19-35/h8-17,23-24H,2-7,18-22H2,1H3
InChIKeyFAAOAOWGMILBIE-UHFFFAOYSA-N
XLogP7.86
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.67
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxyphenyl)(1-pentyl-1H-indol-3-yl)methanone
CID 56841530
AM-630
CID 4302963
Jwh 081
CID 10547208
Jwh 302
CID 11493740
Jwh 250
CID 44397540
Pravadoline
CID 56463
2-(4-Methoxyphenyl)-1-(1-pentylindol-3-YL)ethanone
CID 44397641
SR-18
CID 53394099
NM-2201
CID 91864534
Methanone, (2-methoxy-1-naphthalenyl)(1-pentyl-1H-indol-3-yl)-
CID 11268746
5-(phenylmethoxy)-1H-indole-3-carbaldehyde
CID 81398
6-methoxy-1-(oxan-4-ylmethyl)-3-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-1H-indole
CID 11508949

Frequently Asked Questions

What is the IUPAC name of [1-butyl-5-(4-fluorophenoxy)indol-3-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone?
The IUPAC name of [1-butyl-5-(4-fluorophenoxy)indol-3-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone (CID 85470273) is [1-butyl-5-(4-fluorophenoxy)indol-3-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone.
What is the SMILES notation for [1-butyl-5-(4-fluorophenoxy)indol-3-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone?
The canonical SMILES for [1-butyl-5-(4-fluorophenoxy)indol-3-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone is CCCCn1cc(C(=O)c2ccc(OCCCN3CCCCC3)cc2)c2cc(Oc3ccc(F)cc3)ccc21.
What is the InChIKey of [1-butyl-5-(4-fluorophenoxy)indol-3-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone?
The InChIKey is FAAOAOWGMILBIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37FN2O3/c1-2-3-21-36-24-31(30-23-29(16-17-32(30)36)39-28-14-10-26(34)11-15-28)33(37)25-8-12-27(13-9-25)38-22-7-20-35-18-5-4-6-19-35/h8-17,23-24H,2-7,18-22H2,1H3.
What are the key properties of [1-butyl-5-(4-fluorophenoxy)indol-3-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone?
[1-butyl-5-(4-fluorophenoxy)indol-3-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone has a molecular weight of 528.67 g/mol, XLogP of 7.86, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-butyl-5-(4-fluorophenoxy)indol-3-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone is sourced from PubChem (CID 85470273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).