2-[5-butan-2-yl-2-(4-ethylphenyl)-1H-indol-3-yl]acetic acid

C22H25NO2 — CID 4023025

IUPAC2-[5-butan-2-yl-2-(4-ethylphenyl)-1H-indol-3-yl]acetic acid
SMILESCCc1ccc(-c2[nH]c3ccc(C(C)CC)cc3c2CC(=O)O)cc1
InChIInChI=1S/C22H25NO2/c1-4-14(3)17-10-11-20-18(12-17)19(13-21(24)25)22(23-20)16-8-6-15(5-2)7-9-16/h6-12,14,23H,4-5,13H2,1-3H3,(H,24,25)
InChIKeyGTHJCNDFGQTDMK-UHFFFAOYSA-N
MW335.45 g/mol
LogP5.54
Rot. Bonds6

About 2-[5-butan-2-yl-2-(4-ethylphenyl)-1H-indol-3-yl]acetic acid

2-[5-butan-2-yl-2-(4-ethylphenyl)-1H-indol-3-yl]acetic acid (PubChem CID 4023025) has the molecular formula C22H25NO2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 2-[5-butan-2-yl-2-(4-ethylphenyl)-1H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-butan-2-yl-2-(4-ethylphenyl)-1H-indol-3-yl]acetic acid
PubChem CID4023025
Molecular FormulaC22H25NO2
Molecular Weight335.45 g/mol
Exact Mass335.19
IUPAC Name2-[5-butan-2-yl-2-(4-ethylphenyl)-1H-indol-3-yl]acetic acid
SMILESCCc1ccc(-c2[nH]c3ccc(C(C)CC)cc3c2CC(=O)O)cc1
InChIInChI=1S/C22H25NO2/c1-4-14(3)17-10-11-20-18(12-17)19(13-21(24)25)22(23-20)16-8-6-15(5-2)7-9-16/h6-12,14,23H,4-5,13H2,1-3H3,(H,24,25)
InChIKeyGTHJCNDFGQTDMK-UHFFFAOYSA-N
XLogP5.54
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.45
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

2-[5-butan-2-yl-2-(4-phenylphenyl)-1H-indol-3-yl]acetic acid
CID 5180331
2-[2-(4-bromophenyl)-5-butan-2-yl-1H-indol-3-yl]acetic acid
CID 3426446
2-[5-butan-2-yl-2-(3-fluorophenyl)-1H-indol-3-yl]acetic acid
CID 3653553
2-[5-butan-2-yl-2-(3-chlorophenyl)-1H-indol-3-yl]acetic acid
CID 3539679
2-[5-ethyl-2-(4-fluorophenyl)-1H-indol-3-yl]acetic acid
CID 5212090
2-[2-(4-phenylphenyl)-5-propan-2-yl-1H-indol-3-yl]acetic acid
CID 4265168
2-[5-ethyl-2-(4-methylsulfanylphenyl)-1H-indol-3-yl]acetic acid
CID 3936804
2-[5-cyclohexyloxy-2-(4-ethylphenyl)-1H-indol-3-yl]acetic acid
CID 5043240
2-[7-ethyl-2-(4-ethylphenyl)-1H-indol-3-yl]acetic acid
CID 4211114
2-[2-(4-ethylphenyl)-5,7-dimethyl-1H-indol-3-yl]acetic acid
CID 5217897
2-[2-(3-ethoxy-4-methoxyphenyl)-5-ethyl-1H-indol-3-yl]acetic acid
CID 4545229
2-[5-tert-butyl-2-(4-fluorophenyl)-1H-indol-3-yl]acetic acid
CID 3679279

Frequently Asked Questions

What is the IUPAC name of 2-[5-butan-2-yl-2-(4-ethylphenyl)-1H-indol-3-yl]acetic acid?
The IUPAC name of 2-[5-butan-2-yl-2-(4-ethylphenyl)-1H-indol-3-yl]acetic acid (CID 4023025) is 2-[5-butan-2-yl-2-(4-ethylphenyl)-1H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-[5-butan-2-yl-2-(4-ethylphenyl)-1H-indol-3-yl]acetic acid?
The canonical SMILES for 2-[5-butan-2-yl-2-(4-ethylphenyl)-1H-indol-3-yl]acetic acid is CCc1ccc(-c2[nH]c3ccc(C(C)CC)cc3c2CC(=O)O)cc1.
What is the InChIKey of 2-[5-butan-2-yl-2-(4-ethylphenyl)-1H-indol-3-yl]acetic acid?
The InChIKey is GTHJCNDFGQTDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO2/c1-4-14(3)17-10-11-20-18(12-17)19(13-21(24)25)22(23-20)16-8-6-15(5-2)7-9-16/h6-12,14,23H,4-5,13H2,1-3H3,(H,24,25).
What are the key properties of 2-[5-butan-2-yl-2-(4-ethylphenyl)-1H-indol-3-yl]acetic acid?
2-[5-butan-2-yl-2-(4-ethylphenyl)-1H-indol-3-yl]acetic acid has a molecular weight of 335.45 g/mol, XLogP of 5.54, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-butan-2-yl-2-(4-ethylphenyl)-1H-indol-3-yl]acetic acid is sourced from PubChem (CID 4023025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).