3-[2-(3-methylphenyl)-1H-indol-5-yl]propanoic acid

C18H17NO2 — CID 142738544

IUPAC3-[2-(3-methylphenyl)-1H-indol-5-yl]propanoic acid
SMILESCc1cccc(-c2cc3cc(CCC(=O)O)ccc3[nH]2)c1
InChIInChI=1S/C18H17NO2/c1-12-3-2-4-14(9-12)17-11-15-10-13(6-8-18(20)21)5-7-16(15)19-17/h2-5,7,9-11,19H,6,8H2,1H3,(H,20,21)
InChIKeyPVQBQICKPMWELZ-UHFFFAOYSA-N
MW279.34 g/mol
LogP4.16
Rot. Bonds4

About 3-[2-(3-methylphenyl)-1H-indol-5-yl]propanoic acid

3-[2-(3-methylphenyl)-1H-indol-5-yl]propanoic acid (PubChem CID 142738544) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-[2-(3-methylphenyl)-1H-indol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(3-methylphenyl)-1H-indol-5-yl]propanoic acid
PubChem CID142738544
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Name3-[2-(3-methylphenyl)-1H-indol-5-yl]propanoic acid
SMILESCc1cccc(-c2cc3cc(CCC(=O)O)ccc3[nH]2)c1
InChIInChI=1S/C18H17NO2/c1-12-3-2-4-14(9-12)17-11-15-10-13(6-8-18(20)21)5-7-16(15)19-17/h2-5,7,9-11,19H,6,8H2,1H3,(H,20,21)
InChIKeyPVQBQICKPMWELZ-UHFFFAOYSA-N
XLogP4.16
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

3-[2-(3-bromophenyl)-1H-indol-5-yl]propanoic acid
CID 142738569
5-bromo-2-(3-methylphenyl)-1H-indole
CID 131887155
(2-phenyl-1H-indol-5-yl)methanol
CID 44577788
3-(3-methyl-2-oxo-1H-quinolin-6-yl)-N-[(3-methylphenyl)methyl]propanamide
CID 110390084
3-[2-(3-chloro-4-pyridinyl)-1H-indol-5-yl]propanoic acid
CID 164627496
3-[3-(2,5-dimethylphenyl)phenyl]propanoic acid
CID 82120152
3-[3-(2-hydroxy-5-methylphenyl)phenyl]propanoic acid
CID 68870156
1-(2-phenyl-1H-indol-5-yl)ethanone
CID 44542857
3-[5-methyl-4-(3-methylphenyl)-1H-pyrazol-3-yl]propanoic acid
CID 82478389
ethyl 3-[2-[2-(trifluoromethyl)phenyl]-1H-indol-5-yl]propanoate
CID 142738596
3-(6-ethylnaphthalen-2-yl)propanoic acid
CID 144687708
2-[2-(4-fluorophenyl)-1H-indol-5-yl]ethanol
CID 175148463

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methylphenyl)-1H-indol-5-yl]propanoic acid?
The IUPAC name of 3-[2-(3-methylphenyl)-1H-indol-5-yl]propanoic acid (CID 142738544) is 3-[2-(3-methylphenyl)-1H-indol-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-(3-methylphenyl)-1H-indol-5-yl]propanoic acid?
The canonical SMILES for 3-[2-(3-methylphenyl)-1H-indol-5-yl]propanoic acid is Cc1cccc(-c2cc3cc(CCC(=O)O)ccc3[nH]2)c1.
What is the InChIKey of 3-[2-(3-methylphenyl)-1H-indol-5-yl]propanoic acid?
The InChIKey is PVQBQICKPMWELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2/c1-12-3-2-4-14(9-12)17-11-15-10-13(6-8-18(20)21)5-7-16(15)19-17/h2-5,7,9-11,19H,6,8H2,1H3,(H,20,21).
What are the key properties of 3-[2-(3-methylphenyl)-1H-indol-5-yl]propanoic acid?
3-[2-(3-methylphenyl)-1H-indol-5-yl]propanoic acid has a molecular weight of 279.34 g/mol, XLogP of 4.16, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methylphenyl)-1H-indol-5-yl]propanoic acid is sourced from PubChem (CID 142738544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).