2-[5-(3,5-dimethylphenyl)-1H-indol-3-yl]acetic acid

C18H17NO2 — CID 95483214

IUPAC2-[5-(3,5-dimethylphenyl)-1H-indol-3-yl]acetic acid
SMILESCc1cc(C)cc(-c2ccc3[nH]cc(CC(=O)O)c3c2)c1
InChIInChI=1S/C18H17NO2/c1-11-5-12(2)7-14(6-11)13-3-4-17-16(8-13)15(10-19-17)9-18(20)21/h3-8,10,19H,9H2,1-2H3,(H,20,21)
InChIKeyFHILFZHFCCKMRF-UHFFFAOYSA-N
MW279.34 g/mol
LogP4.08
Rot. Bonds3

About 2-[5-(3,5-dimethylphenyl)-1H-indol-3-yl]acetic acid

2-[5-(3,5-dimethylphenyl)-1H-indol-3-yl]acetic acid (PubChem CID 95483214) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-[5-(3,5-dimethylphenyl)-1H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(3,5-dimethylphenyl)-1H-indol-3-yl]acetic acid
PubChem CID95483214
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Name2-[5-(3,5-dimethylphenyl)-1H-indol-3-yl]acetic acid
SMILESCc1cc(C)cc(-c2ccc3[nH]cc(CC(=O)O)c3c2)c1
InChIInChI=1S/C18H17NO2/c1-11-5-12(2)7-14(6-11)13-3-4-17-16(8-13)15(10-19-17)9-18(20)21/h3-8,10,19H,9H2,1-2H3,(H,20,21)
InChIKeyFHILFZHFCCKMRF-UHFFFAOYSA-N
XLogP4.08
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

2-[5-(4-phenylphenyl)-1H-indol-3-yl]acetic acid
CID 131953217
2-[5-(4-chlorophenyl)-1H-indol-3-yl]acetic acid
CID 22485718
2-(5-amino-1H-indol-3-yl)acetic acid
CID 24974925
2-[5-(3-ethoxyphenyl)-1H-indol-3-yl]acetic acid
CID 142424412
2-[5-(4-bromophenyl)-1H-indol-3-yl]acetic acid;ethanol;ethyl 2-[5-(4-bromophenyl)-1H-indol-3-yl]acetate
CID 167604339
(2S)-2-amino-3-[5-(4-methylphenyl)-1H-indol-3-yl]propanoic acid
CID 25111495
2-(5-phenyl-1H-indol-3-yl)acetamide
CID 67245791
methyl 2-[5-(3,4-dimethylphenyl)-1H-indol-3-yl]acetate
CID 166042268
5-(4-methylphenyl)-1H-indole-3-carboxylic acid
CID 82297777
2-(5-cyclohexa-1,5-dien-1-yl-1H-indol-3-yl)acetic acid
CID 167159476
2-[[2-(5-methyl-1H-indol-3-yl)acetyl]amino]acetic acid
CID 110835976
2-[5-(methanesulfonamido)-1H-indol-3-yl]acetic acid
CID 71186806

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,5-dimethylphenyl)-1H-indol-3-yl]acetic acid?
The IUPAC name of 2-[5-(3,5-dimethylphenyl)-1H-indol-3-yl]acetic acid (CID 95483214) is 2-[5-(3,5-dimethylphenyl)-1H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-[5-(3,5-dimethylphenyl)-1H-indol-3-yl]acetic acid?
The canonical SMILES for 2-[5-(3,5-dimethylphenyl)-1H-indol-3-yl]acetic acid is Cc1cc(C)cc(-c2ccc3[nH]cc(CC(=O)O)c3c2)c1.
What is the InChIKey of 2-[5-(3,5-dimethylphenyl)-1H-indol-3-yl]acetic acid?
The InChIKey is FHILFZHFCCKMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2/c1-11-5-12(2)7-14(6-11)13-3-4-17-16(8-13)15(10-19-17)9-18(20)21/h3-8,10,19H,9H2,1-2H3,(H,20,21).
What are the key properties of 2-[5-(3,5-dimethylphenyl)-1H-indol-3-yl]acetic acid?
2-[5-(3,5-dimethylphenyl)-1H-indol-3-yl]acetic acid has a molecular weight of 279.34 g/mol, XLogP of 4.08, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,5-dimethylphenyl)-1H-indol-3-yl]acetic acid is sourced from PubChem (CID 95483214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).