2-[4-butoxy-1-(4-fluorophenyl)indol-2-yl]-2-methylpropan-1-ol

C22H26FNO2 — CID 168754285

IUPAC2-[4-butoxy-1-(4-fluorophenyl)indol-2-yl]-2-methylpropan-1-ol
SMILESCCCCOc1cccc2c1cc(C(C)(C)CO)n2-c1ccc(F)cc1
InChIInChI=1S/C22H26FNO2/c1-4-5-13-26-20-8-6-7-19-18(20)14-21(22(2,3)15-25)24(19)17-11-9-16(23)10-12-17/h6-12,14,25H,4-5,13,15H2,1-3H3
InChIKeyNRBNDELSCVLVHW-UHFFFAOYSA-N
MW355.45 g/mol
LogP5.22
Rot. Bonds7

About 2-[4-butoxy-1-(4-fluorophenyl)indol-2-yl]-2-methylpropan-1-ol

2-[4-butoxy-1-(4-fluorophenyl)indol-2-yl]-2-methylpropan-1-ol (PubChem CID 168754285) has the molecular formula C22H26FNO2 and a molecular weight of 355.45 g/mol. Its IUPAC name is 2-[4-butoxy-1-(4-fluorophenyl)indol-2-yl]-2-methylpropan-1-ol.

Molecular Properties

Compound Name2-[4-butoxy-1-(4-fluorophenyl)indol-2-yl]-2-methylpropan-1-ol
PubChem CID168754285
Molecular FormulaC22H26FNO2
Molecular Weight355.45 g/mol
Exact Mass355.19
IUPAC Name2-[4-butoxy-1-(4-fluorophenyl)indol-2-yl]-2-methylpropan-1-ol
SMILESCCCCOc1cccc2c1cc(C(C)(C)CO)n2-c1ccc(F)cc1
InChIInChI=1S/C22H26FNO2/c1-4-5-13-26-20-8-6-7-19-18(20)14-21(22(2,3)15-25)24(19)17-11-9-16(23)10-12-17/h6-12,14,25H,4-5,13,15H2,1-3H3
InChIKeyNRBNDELSCVLVHW-UHFFFAOYSA-N
XLogP5.22
TPSA34.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.45
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-[4-butoxy-1-(4-fluorophenyl)indol-2-yl]-2-methylpropan-1-ol?
The IUPAC name of 2-[4-butoxy-1-(4-fluorophenyl)indol-2-yl]-2-methylpropan-1-ol (CID 168754285) is 2-[4-butoxy-1-(4-fluorophenyl)indol-2-yl]-2-methylpropan-1-ol.
What is the SMILES notation for 2-[4-butoxy-1-(4-fluorophenyl)indol-2-yl]-2-methylpropan-1-ol?
The canonical SMILES for 2-[4-butoxy-1-(4-fluorophenyl)indol-2-yl]-2-methylpropan-1-ol is CCCCOc1cccc2c1cc(C(C)(C)CO)n2-c1ccc(F)cc1.
What is the InChIKey of 2-[4-butoxy-1-(4-fluorophenyl)indol-2-yl]-2-methylpropan-1-ol?
The InChIKey is NRBNDELSCVLVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FNO2/c1-4-5-13-26-20-8-6-7-19-18(20)14-21(22(2,3)15-25)24(19)17-11-9-16(23)10-12-17/h6-12,14,25H,4-5,13,15H2,1-3H3.
What are the key properties of 2-[4-butoxy-1-(4-fluorophenyl)indol-2-yl]-2-methylpropan-1-ol?
2-[4-butoxy-1-(4-fluorophenyl)indol-2-yl]-2-methylpropan-1-ol has a molecular weight of 355.45 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-butoxy-1-(4-fluorophenyl)indol-2-yl]-2-methylpropan-1-ol is sourced from PubChem (CID 168754285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).