[1-[2-(4-tert-butylphenoxy)ethyl]indol-3-yl]-(2-fluorophenyl)methanone

C27H26FNO2 — CID 4269954

IUPAC[1-[2-(4-tert-butylphenoxy)ethyl]indol-3-yl]-(2-fluorophenyl)methanone
SMILESCC(C)(C)c1ccc(OCCn2cc(C(=O)c3ccccc3F)c3ccccc32)cc1
InChIInChI=1S/C27H26FNO2/c1-27(2,3)19-12-14-20(15-13-19)31-17-16-29-18-23(21-8-5-7-11-25(21)29)26(30)22-9-4-6-10-24(22)28/h4-15,18H,16-17H2,1-3H3
InChIKeyORJUEKSXQVDCNG-UHFFFAOYSA-N
MW415.51 g/mol
LogP6.39
Rot. Bonds6

About [1-[2-(4-tert-butylphenoxy)ethyl]indol-3-yl]-(2-fluorophenyl)methanone

[1-[2-(4-tert-butylphenoxy)ethyl]indol-3-yl]-(2-fluorophenyl)methanone (PubChem CID 4269954) has the molecular formula C27H26FNO2 and a molecular weight of 415.51 g/mol. Its IUPAC name is [1-[2-(4-tert-butylphenoxy)ethyl]indol-3-yl]-(2-fluorophenyl)methanone.

Molecular Properties

Compound Name[1-[2-(4-tert-butylphenoxy)ethyl]indol-3-yl]-(2-fluorophenyl)methanone
PubChem CID4269954
Molecular FormulaC27H26FNO2
Molecular Weight415.51 g/mol
Exact Mass415.19
IUPAC Name[1-[2-(4-tert-butylphenoxy)ethyl]indol-3-yl]-(2-fluorophenyl)methanone
SMILESCC(C)(C)c1ccc(OCCn2cc(C(=O)c3ccccc3F)c3ccccc32)cc1
InChIInChI=1S/C27H26FNO2/c1-27(2,3)19-12-14-20(15-13-19)31-17-16-29-18-23(21-8-5-7-11-25(21)29)26(30)22-9-4-6-10-24(22)28/h4-15,18H,16-17H2,1-3H3
InChIKeyORJUEKSXQVDCNG-UHFFFAOYSA-N
XLogP6.39
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.51
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [1-[2-(4-tert-butylphenoxy)ethyl]indol-3-yl]-(2-fluorophenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[2-(4-tert-butylphenoxy)ethyl]indol-3-yl]-(2-fluorophenyl)methanone?
The IUPAC name of [1-[2-(4-tert-butylphenoxy)ethyl]indol-3-yl]-(2-fluorophenyl)methanone (CID 4269954) is [1-[2-(4-tert-butylphenoxy)ethyl]indol-3-yl]-(2-fluorophenyl)methanone.
What is the SMILES notation for [1-[2-(4-tert-butylphenoxy)ethyl]indol-3-yl]-(2-fluorophenyl)methanone?
The canonical SMILES for [1-[2-(4-tert-butylphenoxy)ethyl]indol-3-yl]-(2-fluorophenyl)methanone is CC(C)(C)c1ccc(OCCn2cc(C(=O)c3ccccc3F)c3ccccc32)cc1.
What is the InChIKey of [1-[2-(4-tert-butylphenoxy)ethyl]indol-3-yl]-(2-fluorophenyl)methanone?
The InChIKey is ORJUEKSXQVDCNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FNO2/c1-27(2,3)19-12-14-20(15-13-19)31-17-16-29-18-23(21-8-5-7-11-25(21)29)26(30)22-9-4-6-10-24(22)28/h4-15,18H,16-17H2,1-3H3.
What are the key properties of [1-[2-(4-tert-butylphenoxy)ethyl]indol-3-yl]-(2-fluorophenyl)methanone?
[1-[2-(4-tert-butylphenoxy)ethyl]indol-3-yl]-(2-fluorophenyl)methanone has a molecular weight of 415.51 g/mol, XLogP of 6.39, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(4-tert-butylphenoxy)ethyl]indol-3-yl]-(2-fluorophenyl)methanone is sourced from PubChem (CID 4269954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).