2-methyl-2-[4-[3-(7-methyl-1H-indol-3-yl)propanoylamino]phenyl]propanoic acid

C22H24N2O3 — CID 119254447

IUPAC2-methyl-2-[4-[3-(7-methyl-1H-indol-3-yl)propanoylamino]phenyl]propanoic acid
SMILESCc1cccc2c(CCC(=O)Nc3ccc(C(C)(C)C(=O)O)cc3)c[nH]c12
InChIInChI=1S/C22H24N2O3/c1-14-5-4-6-18-15(13-23-20(14)18)7-12-19(25)24-17-10-8-16(9-11-17)22(2,3)21(26)27/h4-6,8-11,13,23H,7,12H2,1-3H3,(H,24,25)(H,26,27)
InChIKeyHCYLOZGJMYYVHE-UHFFFAOYSA-N
MW364.45 g/mol
LogP4.41
Rot. Bonds6

About 2-methyl-2-[4-[3-(7-methyl-1H-indol-3-yl)propanoylamino]phenyl]propanoic acid

2-methyl-2-[4-[3-(7-methyl-1H-indol-3-yl)propanoylamino]phenyl]propanoic acid (PubChem CID 119254447) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is 2-methyl-2-[4-[3-(7-methyl-1H-indol-3-yl)propanoylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[3-(7-methyl-1H-indol-3-yl)propanoylamino]phenyl]propanoic acid
PubChem CID119254447
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC Name2-methyl-2-[4-[3-(7-methyl-1H-indol-3-yl)propanoylamino]phenyl]propanoic acid
SMILESCc1cccc2c(CCC(=O)Nc3ccc(C(C)(C)C(=O)O)cc3)c[nH]c12
InChIInChI=1S/C22H24N2O3/c1-14-5-4-6-18-15(13-23-20(14)18)7-12-19(25)24-17-10-8-16(9-11-17)22(2,3)21(26)27/h4-6,8-11,13,23H,7,12H2,1-3H3,(H,24,25)(H,26,27)
InChIKeyHCYLOZGJMYYVHE-UHFFFAOYSA-N
XLogP4.41
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-[3-(1H-indol-3-yl)propanoylamino]phenyl]-2-methylpropanoic acid
CID 167894479
N-[4-(2-hydroxyethyl)phenyl]-3-(7-methyl-1H-indol-3-yl)propanamide
CID 111487131
2-methyl-3-[3-(7-methyl-1H-indol-3-yl)propanoylamino]-2-phenylpropanoic acid
CID 120701179
4-(7-methyl-1H-indol-3-yl)butan-2-one
CID 28806455
2-methyl-2-[methyl-[3-(7-methyl-1H-indol-3-yl)propanoyl]amino]propanoic acid
CID 119200885
3-methyl-2-[3-(7-methyl-1H-indol-3-yl)propanoylamino]butanoic acid
CID 119170480
2-(7-methyl-1H-indol-3-yl)ethanamine;oxalic acid
CID 24802312
3-[methyl-[3-(7-methyl-1H-indol-3-yl)propanoyl]amino]propanoic acid
CID 119233339
3-[3-(7-methyl-1H-indol-3-yl)propanoylamino]cyclopentane-1-carboxylic acid
CID 75498111
2-methyl-2-[4-(pentanoylamino)phenyl]propanoic acid
CID 80554792
2-methyl-2-[4-[3-(methylamino)propanoylamino]phenyl]propanoic acid
CID 80554677
2-[4-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]phenyl]-2-methylpropanoic acid
CID 119253886

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[3-(7-methyl-1H-indol-3-yl)propanoylamino]phenyl]propanoic acid?
The IUPAC name of 2-methyl-2-[4-[3-(7-methyl-1H-indol-3-yl)propanoylamino]phenyl]propanoic acid (CID 119254447) is 2-methyl-2-[4-[3-(7-methyl-1H-indol-3-yl)propanoylamino]phenyl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[3-(7-methyl-1H-indol-3-yl)propanoylamino]phenyl]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-[3-(7-methyl-1H-indol-3-yl)propanoylamino]phenyl]propanoic acid is Cc1cccc2c(CCC(=O)Nc3ccc(C(C)(C)C(=O)O)cc3)c[nH]c12.
What is the InChIKey of 2-methyl-2-[4-[3-(7-methyl-1H-indol-3-yl)propanoylamino]phenyl]propanoic acid?
The InChIKey is HCYLOZGJMYYVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3/c1-14-5-4-6-18-15(13-23-20(14)18)7-12-19(25)24-17-10-8-16(9-11-17)22(2,3)21(26)27/h4-6,8-11,13,23H,7,12H2,1-3H3,(H,24,25)(H,26,27).
What are the key properties of 2-methyl-2-[4-[3-(7-methyl-1H-indol-3-yl)propanoylamino]phenyl]propanoic acid?
2-methyl-2-[4-[3-(7-methyl-1H-indol-3-yl)propanoylamino]phenyl]propanoic acid has a molecular weight of 364.45 g/mol, XLogP of 4.41, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[3-(7-methyl-1H-indol-3-yl)propanoylamino]phenyl]propanoic acid is sourced from PubChem (CID 119254447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).