2-methyl-3-[3-(7-methyl-1H-indol-3-yl)propanoylamino]-2-phenylpropanoic acid

C22H24N2O3 — CID 120701179

IUPAC2-methyl-3-[3-(7-methyl-1H-indol-3-yl)propanoylamino]-2-phenylpropanoic acid
SMILESCc1cccc2c(CCC(=O)NCC(C)(C(=O)O)c3ccccc3)c[nH]c12
InChIInChI=1S/C22H24N2O3/c1-15-7-6-10-18-16(13-23-20(15)18)11-12-19(25)24-14-22(2,21(26)27)17-8-4-3-5-9-17/h3-10,13,23H,11-12,14H2,1-2H3,(H,24,25)(H,26,27)
InChIKeySNRKJKJLBGVOKP-UHFFFAOYSA-N
MW364.45 g/mol
LogP3.57
Rot. Bonds7

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

2-methyl-3-[3-(7-methyl-1H-indol-3-yl)propanoylamino]-2-phenylpropanoic acid (PubChem CID 120701179) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is 2-methyl-3-[3-(7-methyl-1H-indol-3-yl)propanoylamino]-2-phenylpropanoic acid.

Molecular Properties

Compound Name2-methyl-3-[3-(7-methyl-1H-indol-3-yl)propanoylamino]-2-phenylpropanoic acid
PubChem CID120701179
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC Name2-methyl-3-[3-(7-methyl-1H-indol-3-yl)propanoylamino]-2-phenylpropanoic acid
SMILESCc1cccc2c(CCC(=O)NCC(C)(C(=O)O)c3ccccc3)c[nH]c12
InChIInChI=1S/C22H24N2O3/c1-15-7-6-10-18-16(13-23-20(15)18)11-12-19(25)24-14-22(2,21(26)27)17-8-4-3-5-9-17/h3-10,13,23H,11-12,14H2,1-2H3,(H,24,25)(H,26,27)
InChIKeySNRKJKJLBGVOKP-UHFFFAOYSA-N
XLogP3.57
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 2-methyl-3-[3-(7-methyl-1H-indol-3-yl)propanoylamino]-2-phenylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-2-[4-[3-(7-methyl-1H-indol-3-yl)propanoylamino]phenyl]propanoic acid
CID 119254447
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
N-[4-(2-hydroxyethyl)phenyl]-3-(7-methyl-1H-indol-3-yl)propanamide
CID 111487131
3-[3-(7-methyl-1H-indol-3-yl)propanoylamino]cyclopentane-1-carboxylic acid
CID 75498111
3-(hexanoylamino)-2-methyl-2-phenylpropanoic acid
CID 120700832
2-methyl-3-(3-methylsulfanylpropanoylamino)-2-phenylpropanoic acid
CID 120701360
4-[2-(7-methyl-1H-indol-3-yl)ethylcarbamoylamino]butanoic acid
CID 122003467
7-amino-N-[2-(7-methyl-1H-indol-3-yl)ethyl]heptanamide;hydrochloride
CID 119781315

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[3-(7-methyl-1H-indol-3-yl)propanoylamino]-2-phenylpropanoic acid?
The IUPAC name of 2-methyl-3-[3-(7-methyl-1H-indol-3-yl)propanoylamino]-2-phenylpropanoic acid (CID 120701179) is 2-methyl-3-[3-(7-methyl-1H-indol-3-yl)propanoylamino]-2-phenylpropanoic acid.
What is the SMILES notation for 2-methyl-3-[3-(7-methyl-1H-indol-3-yl)propanoylamino]-2-phenylpropanoic acid?
The canonical SMILES for 2-methyl-3-[3-(7-methyl-1H-indol-3-yl)propanoylamino]-2-phenylpropanoic acid is Cc1cccc2c(CCC(=O)NCC(C)(C(=O)O)c3ccccc3)c[nH]c12.
What is the InChIKey of 2-methyl-3-[3-(7-methyl-1H-indol-3-yl)propanoylamino]-2-phenylpropanoic acid?
The InChIKey is SNRKJKJLBGVOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3/c1-15-7-6-10-18-16(13-23-20(15)18)11-12-19(25)24-14-22(2,21(26)27)17-8-4-3-5-9-17/h3-10,13,23H,11-12,14H2,1-2H3,(H,24,25)(H,26,27).
What are the key properties of 2-methyl-3-[3-(7-methyl-1H-indol-3-yl)propanoylamino]-2-phenylpropanoic acid?
2-methyl-3-[3-(7-methyl-1H-indol-3-yl)propanoylamino]-2-phenylpropanoic acid has a molecular weight of 364.45 g/mol, XLogP of 3.57, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[3-(7-methyl-1H-indol-3-yl)propanoylamino]-2-phenylpropanoic acid is sourced from PubChem (CID 120701179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).