2-[5-tert-butyl-2-(4-ethoxyphenyl)-1H-indol-3-yl]acetic acid

C22H25NO3 — CID 5236278

IUPAC2-[5-tert-butyl-2-(4-ethoxyphenyl)-1H-indol-3-yl]acetic acid
SMILESCCOc1ccc(-c2[nH]c3ccc(C(C)(C)C)cc3c2CC(=O)O)cc1
InChIInChI=1S/C22H25NO3/c1-5-26-16-9-6-14(7-10-16)21-18(13-20(24)25)17-12-15(22(2,3)4)8-11-19(17)23-21/h6-12,23H,5,13H2,1-4H3,(H,24,25)
InChIKeyPRXALYIXMWVUHC-UHFFFAOYSA-N
MW351.45 g/mol
LogP5.16
Rot. Bonds5

About 2-[5-tert-butyl-2-(4-ethoxyphenyl)-1H-indol-3-yl]acetic acid

2-[5-tert-butyl-2-(4-ethoxyphenyl)-1H-indol-3-yl]acetic acid (PubChem CID 5236278) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is 2-[5-tert-butyl-2-(4-ethoxyphenyl)-1H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-tert-butyl-2-(4-ethoxyphenyl)-1H-indol-3-yl]acetic acid
PubChem CID5236278
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Name2-[5-tert-butyl-2-(4-ethoxyphenyl)-1H-indol-3-yl]acetic acid
SMILESCCOc1ccc(-c2[nH]c3ccc(C(C)(C)C)cc3c2CC(=O)O)cc1
InChIInChI=1S/C22H25NO3/c1-5-26-16-9-6-14(7-10-16)21-18(13-20(24)25)17-12-15(22(2,3)4)8-11-19(17)23-21/h6-12,23H,5,13H2,1-4H3,(H,24,25)
InChIKeyPRXALYIXMWVUHC-UHFFFAOYSA-N
XLogP5.16
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.45
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-(4-ethoxyphenyl)-5-methyl-1H-indol-3-yl]acetic acid
CID 3935848
2-[5-tert-butyl-2-(4-fluorophenyl)-1H-indol-3-yl]acetic acid
CID 3679279
2-[5-ethoxy-2-(4-phenylphenyl)-1H-indol-3-yl]acetic acid
CID 3916073
2-[2-(3,4-diethoxyphenyl)-5-ethoxy-1H-indol-3-yl]acetic acid
CID 3921291
2-[2-(5-bromo-2-ethoxyphenyl)-5-tert-butyl-1H-indol-3-yl]acetic acid
CID 3309345
2-[2-(3-ethoxyphenyl)-5-iodo-1H-indol-3-yl]acetic acid
CID 3475473
2-(5-butoxy-2-phenyl-1H-indol-3-yl)acetic acid
CID 4991882
2-[2-(4-ethoxyphenyl)-7-methyl-1H-indol-3-yl]acetic acid
CID 4280037
2-(5-methoxy-2-phenyl-1H-indol-3-yl)acetic acid
CID 3597167
2-[5-bromo-2-(3-ethoxyphenyl)-1H-indol-3-yl]acetic acid
CID 4017002
2-[5-ethoxy-2-(2-ethoxyphenyl)-1H-indol-3-yl]acetic acid
CID 4004569
2-[5-ethoxy-2-(2-fluorophenyl)-1H-indol-3-yl]acetic acid
CID 4213558

Frequently Asked Questions

What is the IUPAC name of 2-[5-tert-butyl-2-(4-ethoxyphenyl)-1H-indol-3-yl]acetic acid?
The IUPAC name of 2-[5-tert-butyl-2-(4-ethoxyphenyl)-1H-indol-3-yl]acetic acid (CID 5236278) is 2-[5-tert-butyl-2-(4-ethoxyphenyl)-1H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-[5-tert-butyl-2-(4-ethoxyphenyl)-1H-indol-3-yl]acetic acid?
The canonical SMILES for 2-[5-tert-butyl-2-(4-ethoxyphenyl)-1H-indol-3-yl]acetic acid is CCOc1ccc(-c2[nH]c3ccc(C(C)(C)C)cc3c2CC(=O)O)cc1.
What is the InChIKey of 2-[5-tert-butyl-2-(4-ethoxyphenyl)-1H-indol-3-yl]acetic acid?
The InChIKey is PRXALYIXMWVUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3/c1-5-26-16-9-6-14(7-10-16)21-18(13-20(24)25)17-12-15(22(2,3)4)8-11-19(17)23-21/h6-12,23H,5,13H2,1-4H3,(H,24,25).
What are the key properties of 2-[5-tert-butyl-2-(4-ethoxyphenyl)-1H-indol-3-yl]acetic acid?
2-[5-tert-butyl-2-(4-ethoxyphenyl)-1H-indol-3-yl]acetic acid has a molecular weight of 351.45 g/mol, XLogP of 5.16, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-tert-butyl-2-(4-ethoxyphenyl)-1H-indol-3-yl]acetic acid is sourced from PubChem (CID 5236278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).