[1-butyl-5-(4-fluorophenoxy)indol-3-yl]-[4-[3-(diethylamino)propoxy]phenyl]methanone

C32H37FN2O3 — CID 85470221

IUPAC[1-butyl-5-(4-fluorophenoxy)indol-3-yl]-[4-[3-(diethylamino)propoxy]phenyl]methanone
SMILESCCCCn1cc(C(=O)c2ccc(OCCCN(CC)CC)cc2)c2cc(Oc3ccc(F)cc3)ccc21
InChIInChI=1S/C32H37FN2O3/c1-4-7-20-35-23-30(29-22-28(17-18-31(29)35)38-27-15-11-25(33)12-16-27)32(36)24-9-13-26(14-10-24)37-21-8-19-34(5-2)6-3/h9-18,22-23H,4-8,19-21H2,1-3H3
InChIKeyUCBHWYFFHQFDBF-UHFFFAOYSA-N
MW516.66 g/mol
LogP7.71
Rot. Bonds14

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

[1-butyl-5-(4-fluorophenoxy)indol-3-yl]-[4-[3-(diethylamino)propoxy]phenyl]methanone (PubChem CID 85470221) has the molecular formula C32H37FN2O3 and a molecular weight of 516.66 g/mol. Its IUPAC name is [1-butyl-5-(4-fluorophenoxy)indol-3-yl]-[4-[3-(diethylamino)propoxy]phenyl]methanone.

Molecular Properties

Compound Name[1-butyl-5-(4-fluorophenoxy)indol-3-yl]-[4-[3-(diethylamino)propoxy]phenyl]methanone
PubChem CID85470221
Molecular FormulaC32H37FN2O3
Molecular Weight516.66 g/mol
Exact Mass516.28
IUPAC Name[1-butyl-5-(4-fluorophenoxy)indol-3-yl]-[4-[3-(diethylamino)propoxy]phenyl]methanone
SMILESCCCCn1cc(C(=O)c2ccc(OCCCN(CC)CC)cc2)c2cc(Oc3ccc(F)cc3)ccc21
InChIInChI=1S/C32H37FN2O3/c1-4-7-20-35-23-30(29-22-28(17-18-31(29)35)38-27-15-11-25(33)12-16-27)32(36)24-9-13-26(14-10-24)37-21-8-19-34(5-2)6-3/h9-18,22-23H,4-8,19-21H2,1-3H3
InChIKeyUCBHWYFFHQFDBF-UHFFFAOYSA-N
XLogP7.71
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.66
LogP ≤ 57.71
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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Frequently Asked Questions

What is the IUPAC name of [1-butyl-5-(4-fluorophenoxy)indol-3-yl]-[4-[3-(diethylamino)propoxy]phenyl]methanone?
The IUPAC name of [1-butyl-5-(4-fluorophenoxy)indol-3-yl]-[4-[3-(diethylamino)propoxy]phenyl]methanone (CID 85470221) is [1-butyl-5-(4-fluorophenoxy)indol-3-yl]-[4-[3-(diethylamino)propoxy]phenyl]methanone.
What is the SMILES notation for [1-butyl-5-(4-fluorophenoxy)indol-3-yl]-[4-[3-(diethylamino)propoxy]phenyl]methanone?
The canonical SMILES for [1-butyl-5-(4-fluorophenoxy)indol-3-yl]-[4-[3-(diethylamino)propoxy]phenyl]methanone is CCCCn1cc(C(=O)c2ccc(OCCCN(CC)CC)cc2)c2cc(Oc3ccc(F)cc3)ccc21.
What is the InChIKey of [1-butyl-5-(4-fluorophenoxy)indol-3-yl]-[4-[3-(diethylamino)propoxy]phenyl]methanone?
The InChIKey is UCBHWYFFHQFDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FN2O3/c1-4-7-20-35-23-30(29-22-28(17-18-31(29)35)38-27-15-11-25(33)12-16-27)32(36)24-9-13-26(14-10-24)37-21-8-19-34(5-2)6-3/h9-18,22-23H,4-8,19-21H2,1-3H3.
What are the key properties of [1-butyl-5-(4-fluorophenoxy)indol-3-yl]-[4-[3-(diethylamino)propoxy]phenyl]methanone?
[1-butyl-5-(4-fluorophenoxy)indol-3-yl]-[4-[3-(diethylamino)propoxy]phenyl]methanone has a molecular weight of 516.66 g/mol, XLogP of 7.71, 14 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-(diethylamino)propoxy]phenyl]methanone is sourced from PubChem (CID 85470221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).