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

C26H23N3O5 — CID 2883357

IUPAC3-(1H-indol-3-yl)-2-[[2-[(4-methoxybenzoyl)amino]benzoyl]amino]propanoic acid
SMILESCOc1ccc(C(=O)Nc2ccccc2C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1
InChIInChI=1S/C26H23N3O5/c1-34-18-12-10-16(11-13-18)24(30)28-22-9-5-3-7-20(22)25(31)29-23(26(32)33)14-17-15-27-21-8-4-2-6-19(17)21/h2-13,15,23,27H,14H2,1H3,(H,28,30)(H,29,31)(H,32,33)
InChIKeyLALOFAYUIQWXSX-UHFFFAOYSA-N
MW457.49 g/mol
LogP3.85
Rot. Bonds8

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

3-(1H-indol-3-yl)-2-[[2-[(4-methoxybenzoyl)amino]benzoyl]amino]propanoic acid (PubChem CID 2883357) has the molecular formula C26H23N3O5 and a molecular weight of 457.49 g/mol. Its IUPAC name is 3-(1H-indol-3-yl)-2-[[2-[(4-methoxybenzoyl)amino]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(1H-indol-3-yl)-2-[[2-[(4-methoxybenzoyl)amino]benzoyl]amino]propanoic acid
PubChem CID2883357
Molecular FormulaC26H23N3O5
Molecular Weight457.49 g/mol
Exact Mass457.16
IUPAC Name3-(1H-indol-3-yl)-2-[[2-[(4-methoxybenzoyl)amino]benzoyl]amino]propanoic acid
SMILESCOc1ccc(C(=O)Nc2ccccc2C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1
InChIInChI=1S/C26H23N3O5/c1-34-18-12-10-16(11-13-18)24(30)28-22-9-5-3-7-20(22)25(31)29-23(26(32)33)14-17-15-27-21-8-4-2-6-19(17)21/h2-13,15,23,27H,14H2,1H3,(H,28,30)(H,29,31)(H,32,33)
InChIKeyLALOFAYUIQWXSX-UHFFFAOYSA-N
XLogP3.85
TPSA120.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 53.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-yl)-2-[[2-[(4-methoxybenzoyl)amino]benzoyl]amino]propanoic acid?
The IUPAC name of 3-(1H-indol-3-yl)-2-[[2-[(4-methoxybenzoyl)amino]benzoyl]amino]propanoic acid (CID 2883357) is 3-(1H-indol-3-yl)-2-[[2-[(4-methoxybenzoyl)amino]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-(1H-indol-3-yl)-2-[[2-[(4-methoxybenzoyl)amino]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-(1H-indol-3-yl)-2-[[2-[(4-methoxybenzoyl)amino]benzoyl]amino]propanoic acid is COc1ccc(C(=O)Nc2ccccc2C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1.
What is the InChIKey of 3-(1H-indol-3-yl)-2-[[2-[(4-methoxybenzoyl)amino]benzoyl]amino]propanoic acid?
The InChIKey is LALOFAYUIQWXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O5/c1-34-18-12-10-16(11-13-18)24(30)28-22-9-5-3-7-20(22)25(31)29-23(26(32)33)14-17-15-27-21-8-4-2-6-19(17)21/h2-13,15,23,27H,14H2,1H3,(H,28,30)(H,29,31)(H,32,33).
What are the key properties of 3-(1H-indol-3-yl)-2-[[2-[(4-methoxybenzoyl)amino]benzoyl]amino]propanoic acid?
3-(1H-indol-3-yl)-2-[[2-[(4-methoxybenzoyl)amino]benzoyl]amino]propanoic acid has a molecular weight of 457.49 g/mol, XLogP of 3.85, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-yl)-2-[[2-[(4-methoxybenzoyl)amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 2883357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).