2-[1-[(3-methylphenyl)methyl]indol-3-yl]acetic acid

C18H17NO2 — CID 28599857

IUPAC2-[1-[(3-methylphenyl)methyl]indol-3-yl]acetic acid
SMILESCc1cccc(Cn2cc(CC(=O)O)c3ccccc32)c1
InChIInChI=1S/C18H17NO2/c1-13-5-4-6-14(9-13)11-19-12-15(10-18(20)21)16-7-2-3-8-17(16)19/h2-9,12H,10-11H2,1H3,(H,20,21)
InChIKeyJZQSLHSDUFOXEB-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.63
Rot. Bonds4

About 2-[1-[(3-methylphenyl)methyl]indol-3-yl]acetic acid

2-[1-[(3-methylphenyl)methyl]indol-3-yl]acetic acid (PubChem CID 28599857) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-[1-[(3-methylphenyl)methyl]indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(3-methylphenyl)methyl]indol-3-yl]acetic acid
PubChem CID28599857
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Name2-[1-[(3-methylphenyl)methyl]indol-3-yl]acetic acid
SMILESCc1cccc(Cn2cc(CC(=O)O)c3ccccc32)c1
InChIInChI=1S/C18H17NO2/c1-13-5-4-6-14(9-13)11-19-12-15(10-18(20)21)16-7-2-3-8-17(16)19/h2-9,12H,10-11H2,1H3,(H,20,21)
InChIKeyJZQSLHSDUFOXEB-UHFFFAOYSA-N
XLogP3.63
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-methylphenyl)methyl]indol-3-yl]acetic acid?
The IUPAC name of 2-[1-[(3-methylphenyl)methyl]indol-3-yl]acetic acid (CID 28599857) is 2-[1-[(3-methylphenyl)methyl]indol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[(3-methylphenyl)methyl]indol-3-yl]acetic acid?
The canonical SMILES for 2-[1-[(3-methylphenyl)methyl]indol-3-yl]acetic acid is Cc1cccc(Cn2cc(CC(=O)O)c3ccccc32)c1.
What is the InChIKey of 2-[1-[(3-methylphenyl)methyl]indol-3-yl]acetic acid?
The InChIKey is JZQSLHSDUFOXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2/c1-13-5-4-6-14(9-13)11-19-12-15(10-18(20)21)16-7-2-3-8-17(16)19/h2-9,12H,10-11H2,1H3,(H,20,21).
What are the key properties of 2-[1-[(3-methylphenyl)methyl]indol-3-yl]acetic acid?
2-[1-[(3-methylphenyl)methyl]indol-3-yl]acetic acid has a molecular weight of 279.34 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-methylphenyl)methyl]indol-3-yl]acetic acid is sourced from PubChem (CID 28599857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).