3-[2-(2,6-dimethylphenyl)-1H-indol-5-yl]propanoic acid

C19H19NO2 — CID 164619456

IUPAC3-[2-(2,6-dimethylphenyl)-1H-indol-5-yl]propanoic acid
SMILESCc1cccc(C)c1-c1cc2cc(CCC(=O)O)ccc2[nH]1
InChIInChI=1S/C19H19NO2/c1-12-4-3-5-13(2)19(12)17-11-15-10-14(7-9-18(21)22)6-8-16(15)20-17/h3-6,8,10-11,20H,7,9H2,1-2H3,(H,21,22)
InChIKeyUIEVDFIZTUJBOQ-UHFFFAOYSA-N
MW293.37 g/mol
LogP4.47
Rot. Bonds4

About 3-[2-(2,6-dimethylphenyl)-1H-indol-5-yl]propanoic acid

3-[2-(2,6-dimethylphenyl)-1H-indol-5-yl]propanoic acid (PubChem CID 164619456) has the molecular formula C19H19NO2 and a molecular weight of 293.37 g/mol. Its IUPAC name is 3-[2-(2,6-dimethylphenyl)-1H-indol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(2,6-dimethylphenyl)-1H-indol-5-yl]propanoic acid
PubChem CID164619456
Molecular FormulaC19H19NO2
Molecular Weight293.37 g/mol
Exact Mass293.14
IUPAC Name3-[2-(2,6-dimethylphenyl)-1H-indol-5-yl]propanoic acid
SMILESCc1cccc(C)c1-c1cc2cc(CCC(=O)O)ccc2[nH]1
InChIInChI=1S/C19H19NO2/c1-12-4-3-5-13(2)19(12)17-11-15-10-14(7-9-18(21)22)6-8-16(15)20-17/h3-6,8,10-11,20H,7,9H2,1-2H3,(H,21,22)
InChIKeyUIEVDFIZTUJBOQ-UHFFFAOYSA-N
XLogP4.47
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

Indole-3-Butyric Acid
CID 8617
2,3,4,9-tetrahydro-1H-carbazole-6-carboxylic acid
CID 729801
3-methyl-2,3,4,9-tetrahydro-1H-carbazole-6-carboxylic acid
CID 2791194
2-(1H-indol-2-yl)benzoic acid
CID 711638
2-Methyl-1H-indole-3-acetic acid
CID 589107
(2,4,7-trimethyl-1H-indol-3-yl)acetic acid
CID 228480
2-(2,5-dimethyl-1H-indol-3-yl)acetic acid
CID 228477
(E)-3-[4-[(E)-1-(1H-indol-2-yl)-2-(2-methylphenyl)but-1-enyl]phenyl]prop-2-enoic acid
CID 137445414
3-[2-(2,5-dimethylphenyl)-1H-indol-5-yl]propanoic acid
CID 142738582
3-[3-(Phenylsulfanyl)-1H-indol-2-yl]propanoic acid
CID 626785
(2,7-Dimethyl-1H-indol-3-yl)-acetic acid
CID 228478
2-(5-isopropyl-2-methyl-1H-indol-3-yl)acetic acid
CID 2728451

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,6-dimethylphenyl)-1H-indol-5-yl]propanoic acid?
The IUPAC name of 3-[2-(2,6-dimethylphenyl)-1H-indol-5-yl]propanoic acid (CID 164619456) is 3-[2-(2,6-dimethylphenyl)-1H-indol-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-(2,6-dimethylphenyl)-1H-indol-5-yl]propanoic acid?
The canonical SMILES for 3-[2-(2,6-dimethylphenyl)-1H-indol-5-yl]propanoic acid is Cc1cccc(C)c1-c1cc2cc(CCC(=O)O)ccc2[nH]1.
What is the InChIKey of 3-[2-(2,6-dimethylphenyl)-1H-indol-5-yl]propanoic acid?
The InChIKey is UIEVDFIZTUJBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO2/c1-12-4-3-5-13(2)19(12)17-11-15-10-14(7-9-18(21)22)6-8-16(15)20-17/h3-6,8,10-11,20H,7,9H2,1-2H3,(H,21,22).
What are the key properties of 3-[2-(2,6-dimethylphenyl)-1H-indol-5-yl]propanoic acid?
3-[2-(2,6-dimethylphenyl)-1H-indol-5-yl]propanoic acid has a molecular weight of 293.37 g/mol, XLogP of 4.47, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,6-dimethylphenyl)-1H-indol-5-yl]propanoic acid is sourced from PubChem (CID 164619456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).