3-(1H-indol-3-yl)-2-[(4-methoxybenzoyl)amino]propanoic acid

C19H18N2O4 — CID 2787197

IUPAC3-(1H-indol-3-yl)-2-[(4-methoxybenzoyl)amino]propanoic acid
SMILESCOc1ccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1
InChIInChI=1S/C19H18N2O4/c1-25-14-8-6-12(7-9-14)18(22)21-17(19(23)24)10-13-11-20-16-5-3-2-4-15(13)16/h2-9,11,17,20H,10H2,1H3,(H,21,22)(H,23,24)
InChIKeyIUJUDKHYWKXAIY-UHFFFAOYSA-N
MW338.36 g/mol
LogP2.60
Rot. Bonds6

About 3-(1H-indol-3-yl)-2-[(4-methoxybenzoyl)amino]propanoic acid

3-(1H-indol-3-yl)-2-[(4-methoxybenzoyl)amino]propanoic acid (PubChem CID 2787197) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is 3-(1H-indol-3-yl)-2-[(4-methoxybenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-(1H-indol-3-yl)-2-[(4-methoxybenzoyl)amino]propanoic acid
PubChem CID2787197
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name3-(1H-indol-3-yl)-2-[(4-methoxybenzoyl)amino]propanoic acid
SMILESCOc1ccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1
InChIInChI=1S/C19H18N2O4/c1-25-14-8-6-12(7-9-14)18(22)21-17(19(23)24)10-13-11-20-16-5-3-2-4-15(13)16/h2-9,11,17,20H,10H2,1H3,(H,21,22)(H,23,24)
InChIKeyIUJUDKHYWKXAIY-UHFFFAOYSA-N
XLogP2.60
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-yl)-2-[(4-methoxybenzoyl)amino]propanoic acid?
The IUPAC name of 3-(1H-indol-3-yl)-2-[(4-methoxybenzoyl)amino]propanoic acid (CID 2787197) is 3-(1H-indol-3-yl)-2-[(4-methoxybenzoyl)amino]propanoic acid.
What is the SMILES notation for 3-(1H-indol-3-yl)-2-[(4-methoxybenzoyl)amino]propanoic acid?
The canonical SMILES for 3-(1H-indol-3-yl)-2-[(4-methoxybenzoyl)amino]propanoic acid is COc1ccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1.
What is the InChIKey of 3-(1H-indol-3-yl)-2-[(4-methoxybenzoyl)amino]propanoic acid?
The InChIKey is IUJUDKHYWKXAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-25-14-8-6-12(7-9-14)18(22)21-17(19(23)24)10-13-11-20-16-5-3-2-4-15(13)16/h2-9,11,17,20H,10H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 3-(1H-indol-3-yl)-2-[(4-methoxybenzoyl)amino]propanoic acid?
3-(1H-indol-3-yl)-2-[(4-methoxybenzoyl)amino]propanoic acid has a molecular weight of 338.36 g/mol, XLogP of 2.60, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-yl)-2-[(4-methoxybenzoyl)amino]propanoic acid is sourced from PubChem (CID 2787197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).