2-[[3-(1H-indol-3-yl)propanoylamino]methyl]-3-(3-methylphenyl)propanoic acid

C22H24N2O3 — CID 119243337

IUPAC2-[[3-(1H-indol-3-yl)propanoylamino]methyl]-3-(3-methylphenyl)propanoic acid
SMILESCc1cccc(CC(CNC(=O)CCc2c[nH]c3ccccc23)C(=O)O)c1
InChIInChI=1S/C22H24N2O3/c1-15-5-4-6-16(11-15)12-18(22(26)27)14-24-21(25)10-9-17-13-23-20-8-3-2-7-19(17)20/h2-8,11,13,18,23H,9-10,12,14H2,1H3,(H,24,25)(H,26,27)
InChIKeyDYHJJHNGPZIATN-UHFFFAOYSA-N
MW364.45 g/mol
LogP3.47
Rot. Bonds8

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

2-[[3-(1H-indol-3-yl)propanoylamino]methyl]-3-(3-methylphenyl)propanoic acid (PubChem CID 119243337) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is 2-[[3-(1H-indol-3-yl)propanoylamino]methyl]-3-(3-methylphenyl)propanoic acid.

Molecular Properties

Compound Name2-[[3-(1H-indol-3-yl)propanoylamino]methyl]-3-(3-methylphenyl)propanoic acid
PubChem CID119243337
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC Name2-[[3-(1H-indol-3-yl)propanoylamino]methyl]-3-(3-methylphenyl)propanoic acid
SMILESCc1cccc(CC(CNC(=O)CCc2c[nH]c3ccccc23)C(=O)O)c1
InChIInChI=1S/C22H24N2O3/c1-15-5-4-6-16(11-15)12-18(22(26)27)14-24-21(25)10-9-17-13-23-20-8-3-2-7-19(17)20/h2-8,11,13,18,23H,9-10,12,14H2,1H3,(H,24,25)(H,26,27)
InChIKeyDYHJJHNGPZIATN-UHFFFAOYSA-N
XLogP3.47
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-methylpentanoylamino)methyl]-3-(3-methylphenyl)propanoic acid
CID 119242773
2-[(3-cyclopropylpropanoylamino)methyl]-3-(3-methylphenyl)propanoic acid
CID 119243317
N-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]-2-(3-methylphenyl)acetamide
CID 112993936
3-(1H-indol-3-yl)-N-[2-(1H-indol-3-yl)propyl]propanamide
CID 70207021
N-[(2S)-2-hydroxy-3-phenylpropyl]-4-(1H-indol-3-yl)butanamide
CID 95302760
N-[2-(furan-2-yl)-2-hydroxyethyl]-3-(1H-indol-3-yl)propanamide
CID 110889323
3-(1H-indol-3-yl)-N-[(3-methoxyphenyl)methyl]propanamide
CID 4782159
2-[[(2-benzamidoacetyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243253
N-(2-amino-3-hydroxybutyl)-3-(1H-indol-3-yl)propanamide
CID 64539569
N-(4-hydroxy-2-methylbutyl)-3-(1H-indol-3-yl)propanamide
CID 66109220
2-[[[2-(1H-indol-3-yl)acetyl]amino]methyl]-4-methylpentanoic acid
CID 119253373
3-(1H-indol-3-yl)-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 10664257

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1H-indol-3-yl)propanoylamino]methyl]-3-(3-methylphenyl)propanoic acid?
The IUPAC name of 2-[[3-(1H-indol-3-yl)propanoylamino]methyl]-3-(3-methylphenyl)propanoic acid (CID 119243337) is 2-[[3-(1H-indol-3-yl)propanoylamino]methyl]-3-(3-methylphenyl)propanoic acid.
What is the SMILES notation for 2-[[3-(1H-indol-3-yl)propanoylamino]methyl]-3-(3-methylphenyl)propanoic acid?
The canonical SMILES for 2-[[3-(1H-indol-3-yl)propanoylamino]methyl]-3-(3-methylphenyl)propanoic acid is Cc1cccc(CC(CNC(=O)CCc2c[nH]c3ccccc23)C(=O)O)c1.
What is the InChIKey of 2-[[3-(1H-indol-3-yl)propanoylamino]methyl]-3-(3-methylphenyl)propanoic acid?
The InChIKey is DYHJJHNGPZIATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3/c1-15-5-4-6-16(11-15)12-18(22(26)27)14-24-21(25)10-9-17-13-23-20-8-3-2-7-19(17)20/h2-8,11,13,18,23H,9-10,12,14H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 2-[[3-(1H-indol-3-yl)propanoylamino]methyl]-3-(3-methylphenyl)propanoic acid?
2-[[3-(1H-indol-3-yl)propanoylamino]methyl]-3-(3-methylphenyl)propanoic acid has a molecular weight of 364.45 g/mol, XLogP of 3.47, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1H-indol-3-yl)propanoylamino]methyl]-3-(3-methylphenyl)propanoic acid is sourced from PubChem (CID 119243337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).