3-[2-(2,4-dimethylphenyl)-1H-indol-5-yl]propanoic acid

C19H19NO2 — CID 164617551

IUPAC3-[2-(2,4-dimethylphenyl)-1H-indol-5-yl]propanoic acid
SMILESCc1ccc(-c2cc3cc(CCC(=O)O)ccc3[nH]2)c(C)c1
InChIInChI=1S/C19H19NO2/c1-12-3-6-16(13(2)9-12)18-11-15-10-14(5-8-19(21)22)4-7-17(15)20-18/h3-4,6-7,9-11,20H,5,8H2,1-2H3,(H,21,22)
InChIKeyUVFKKMFKDCIEAA-UHFFFAOYSA-N
MW293.37 g/mol
LogP4.47
Rot. Bonds4

About 3-[2-(2,4-dimethylphenyl)-1H-indol-5-yl]propanoic acid

3-[2-(2,4-dimethylphenyl)-1H-indol-5-yl]propanoic acid (PubChem CID 164617551) has the molecular formula C19H19NO2 and a molecular weight of 293.37 g/mol. Its IUPAC name is 3-[2-(2,4-dimethylphenyl)-1H-indol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(2,4-dimethylphenyl)-1H-indol-5-yl]propanoic acid
PubChem CID164617551
Molecular FormulaC19H19NO2
Molecular Weight293.37 g/mol
Exact Mass293.14
IUPAC Name3-[2-(2,4-dimethylphenyl)-1H-indol-5-yl]propanoic acid
SMILESCc1ccc(-c2cc3cc(CCC(=O)O)ccc3[nH]2)c(C)c1
InChIInChI=1S/C19H19NO2/c1-12-3-6-16(13(2)9-12)18-11-15-10-14(5-8-19(21)22)4-7-17(15)20-18/h3-4,6-7,9-11,20H,5,8H2,1-2H3,(H,21,22)
InChIKeyUVFKKMFKDCIEAA-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

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
AMG-076 free base
CID 10004545
(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
(2,7-Dimethyl-1H-indol-3-yl)-acetic acid
CID 228478
2-(5-isopropyl-2-methyl-1H-indol-3-yl)acetic acid
CID 2728451
Xiamycin
CID 38358410
3-(4-{1-[(tert-butoxy)carbonyl]-1H-indol-2-yl}phenyl)propanoic acid
CID 25190808
2-[4-(1H-Indol-5-yl)-phenyl]-propionic acid
CID 44336354

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-dimethylphenyl)-1H-indol-5-yl]propanoic acid?
The IUPAC name of 3-[2-(2,4-dimethylphenyl)-1H-indol-5-yl]propanoic acid (CID 164617551) is 3-[2-(2,4-dimethylphenyl)-1H-indol-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-(2,4-dimethylphenyl)-1H-indol-5-yl]propanoic acid?
The canonical SMILES for 3-[2-(2,4-dimethylphenyl)-1H-indol-5-yl]propanoic acid is Cc1ccc(-c2cc3cc(CCC(=O)O)ccc3[nH]2)c(C)c1.
What is the InChIKey of 3-[2-(2,4-dimethylphenyl)-1H-indol-5-yl]propanoic acid?
The InChIKey is UVFKKMFKDCIEAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO2/c1-12-3-6-16(13(2)9-12)18-11-15-10-14(5-8-19(21)22)4-7-17(15)20-18/h3-4,6-7,9-11,20H,5,8H2,1-2H3,(H,21,22).
What are the key properties of 3-[2-(2,4-dimethylphenyl)-1H-indol-5-yl]propanoic acid?
3-[2-(2,4-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-(2,4-dimethylphenyl)-1H-indol-5-yl]propanoic acid is sourced from PubChem (CID 164617551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).