4-[1-[(2-methylphenyl)methyl]indol-3-yl]butanoic acid

C20H21NO2 — CID 6625487

IUPAC4-[1-[(2-methylphenyl)methyl]indol-3-yl]butanoic acid
SMILESCc1ccccc1Cn1cc(CCCC(=O)O)c2ccccc21
InChIInChI=1S/C20H21NO2/c1-15-7-2-3-8-16(15)13-21-14-17(9-6-12-20(22)23)18-10-4-5-11-19(18)21/h2-5,7-8,10-11,14H,6,9,12-13H2,1H3,(H,22,23)
InChIKeyORDKIMXLCLDQFB-UHFFFAOYSA-N
MW307.39 g/mol
LogP4.41
Rot. Bonds6

About 4-[1-[(2-methylphenyl)methyl]indol-3-yl]butanoic acid

4-[1-[(2-methylphenyl)methyl]indol-3-yl]butanoic acid (PubChem CID 6625487) has the molecular formula C20H21NO2 and a molecular weight of 307.39 g/mol. Its IUPAC name is 4-[1-[(2-methylphenyl)methyl]indol-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[1-[(2-methylphenyl)methyl]indol-3-yl]butanoic acid
PubChem CID6625487
Molecular FormulaC20H21NO2
Molecular Weight307.39 g/mol
Exact Mass307.16
IUPAC Name4-[1-[(2-methylphenyl)methyl]indol-3-yl]butanoic acid
SMILESCc1ccccc1Cn1cc(CCCC(=O)O)c2ccccc21
InChIInChI=1S/C20H21NO2/c1-15-7-2-3-8-16(15)13-21-14-17(9-6-12-20(22)23)18-10-4-5-11-19(18)21/h2-5,7-8,10-11,14H,6,9,12-13H2,1H3,(H,22,23)
InChIKeyORDKIMXLCLDQFB-UHFFFAOYSA-N
XLogP4.41
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2-methylphenyl)methyl]indol-3-yl]butanoic acid?
The IUPAC name of 4-[1-[(2-methylphenyl)methyl]indol-3-yl]butanoic acid (CID 6625487) is 4-[1-[(2-methylphenyl)methyl]indol-3-yl]butanoic acid.
What is the SMILES notation for 4-[1-[(2-methylphenyl)methyl]indol-3-yl]butanoic acid?
The canonical SMILES for 4-[1-[(2-methylphenyl)methyl]indol-3-yl]butanoic acid is Cc1ccccc1Cn1cc(CCCC(=O)O)c2ccccc21.
What is the InChIKey of 4-[1-[(2-methylphenyl)methyl]indol-3-yl]butanoic acid?
The InChIKey is ORDKIMXLCLDQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO2/c1-15-7-2-3-8-16(15)13-21-14-17(9-6-12-20(22)23)18-10-4-5-11-19(18)21/h2-5,7-8,10-11,14H,6,9,12-13H2,1H3,(H,22,23).
What are the key properties of 4-[1-[(2-methylphenyl)methyl]indol-3-yl]butanoic acid?
4-[1-[(2-methylphenyl)methyl]indol-3-yl]butanoic acid has a molecular weight of 307.39 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2-methylphenyl)methyl]indol-3-yl]butanoic acid is sourced from PubChem (CID 6625487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).