2-[4-[3-(1H-indol-3-yl)propanoylamino]phenyl]-2-methylpropanoic acid

C21H22N2O3 — CID 167894479

IUPAC2-[4-[3-(1H-indol-3-yl)propanoylamino]phenyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1ccc(NC(=O)CCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C21H22N2O3/c1-21(2,20(25)26)15-8-10-16(11-9-15)23-19(24)12-7-14-13-22-18-6-4-3-5-17(14)18/h3-6,8-11,13,22H,7,12H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyMRCNYVRYLXRAOA-UHFFFAOYSA-N
MW350.42 g/mol
LogP4.10
Rot. Bonds6

About 2-[4-[3-(1H-indol-3-yl)propanoylamino]phenyl]-2-methylpropanoic acid

2-[4-[3-(1H-indol-3-yl)propanoylamino]phenyl]-2-methylpropanoic acid (PubChem CID 167894479) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 2-[4-[3-(1H-indol-3-yl)propanoylamino]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[3-(1H-indol-3-yl)propanoylamino]phenyl]-2-methylpropanoic acid
PubChem CID167894479
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name2-[4-[3-(1H-indol-3-yl)propanoylamino]phenyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1ccc(NC(=O)CCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C21H22N2O3/c1-21(2,20(25)26)15-8-10-16(11-9-15)23-19(24)12-7-14-13-22-18-6-4-3-5-17(14)18/h3-6,8-11,13,22H,7,12H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyMRCNYVRYLXRAOA-UHFFFAOYSA-N
XLogP4.10
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-2-[4-[3-(7-methyl-1H-indol-3-yl)propanoylamino]phenyl]propanoic acid
CID 119254447
3-(1H-indol-3-yl)-N-(4-methylsulfanylphenyl)propanamide
CID 27364914
N-(4-ethylsulfonylphenyl)-3-(1H-indol-3-yl)propanamide
CID 42021517
N-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-3-(1H-indol-3-yl)propanamide
CID 20579503
3-(1H-indol-3-yl)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 2129206
N-[4-[2-(1H-indol-3-yl)ethylamino]phenyl]pentanamide
CID 112984004
N-(3,5-difluorophenyl)-3-(1H-indol-3-yl)propanamide
CID 27906978
N-[4-[2-(dimethylamino)ethoxy]phenyl]-3-(1H-indol-3-yl)propanamide
CID 87006855
3-(1H-indol-3-yl)-N-[4-(1,3-oxazol-5-yl)phenyl]propanamide
CID 87008252
3-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanoic acid
CID 64673297
N-hydroxy-3-(1H-indol-3-yl)propanamide
CID 23938574
N-(3-bromophenyl)-3-(1H-indol-3-yl)propanamide
CID 7732917

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(1H-indol-3-yl)propanoylamino]phenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[3-(1H-indol-3-yl)propanoylamino]phenyl]-2-methylpropanoic acid (CID 167894479) is 2-[4-[3-(1H-indol-3-yl)propanoylamino]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[3-(1H-indol-3-yl)propanoylamino]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[3-(1H-indol-3-yl)propanoylamino]phenyl]-2-methylpropanoic acid is CC(C)(C(=O)O)c1ccc(NC(=O)CCc2c[nH]c3ccccc23)cc1.
What is the InChIKey of 2-[4-[3-(1H-indol-3-yl)propanoylamino]phenyl]-2-methylpropanoic acid?
The InChIKey is MRCNYVRYLXRAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-21(2,20(25)26)15-8-10-16(11-9-15)23-19(24)12-7-14-13-22-18-6-4-3-5-17(14)18/h3-6,8-11,13,22H,7,12H2,1-2H3,(H,23,24)(H,25,26).
What are the key properties of 2-[4-[3-(1H-indol-3-yl)propanoylamino]phenyl]-2-methylpropanoic acid?
2-[4-[3-(1H-indol-3-yl)propanoylamino]phenyl]-2-methylpropanoic acid has a molecular weight of 350.42 g/mol, XLogP of 4.10, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(1H-indol-3-yl)propanoylamino]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 167894479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).