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

C21H20N2O5 — CID 175508915

IUPAC(2S)-2-acetamido-3-[2-(4-methoxybenzoyl)-1H-indol-3-yl]propanoic acid
SMILESCOc1ccc(C(=O)c2[nH]c3ccccc3c2C[C@H](NC(C)=O)C(=O)O)cc1
InChIInChI=1S/C21H20N2O5/c1-12(24)22-18(21(26)27)11-16-15-5-3-4-6-17(15)23-19(16)20(25)13-7-9-14(28-2)10-8-13/h3-10,18,23H,11H2,1-2H3,(H,22,24)(H,26,27)/t18-/m0/s1
InChIKeyHQKHZTKHBOMDCU-SFHVURJKSA-N
MW380.40 g/mol
LogP2.54
Rot. Bonds7

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

(2S)-2-acetamido-3-[2-(4-methoxybenzoyl)-1H-indol-3-yl]propanoic acid (PubChem CID 175508915) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is (2S)-2-acetamido-3-[2-(4-methoxybenzoyl)-1H-indol-3-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-acetamido-3-[2-(4-methoxybenzoyl)-1H-indol-3-yl]propanoic acid
PubChem CID175508915
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Name(2S)-2-acetamido-3-[2-(4-methoxybenzoyl)-1H-indol-3-yl]propanoic acid
SMILESCOc1ccc(C(=O)c2[nH]c3ccccc3c2C[C@H](NC(C)=O)C(=O)O)cc1
InChIInChI=1S/C21H20N2O5/c1-12(24)22-18(21(26)27)11-16-15-5-3-4-6-17(15)23-19(16)20(25)13-7-9-14(28-2)10-8-13/h3-10,18,23H,11H2,1-2H3,(H,22,24)(H,26,27)/t18-/m0/s1
InChIKeyHQKHZTKHBOMDCU-SFHVURJKSA-N
XLogP2.54
TPSA108.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

methyl 2-acetamido-3-(2-phenyl-1H-indol-3-yl)propanoate
CID 102519475
3-(2-methoxycarbonyl-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880636
2-acetamido-3-anthracen-9-ylpropanoic acid
CID 54846693
(2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoic acid
CID 919358
[2-(2-hydroxyethyl)-1H-indol-3-yl]-(4-methoxyphenyl)methanone
CID 56617388
3-[(2S)-2-acetamidopropyl]-1H-indole-2-carboxylate
CID 6936228
methyl 3-[2-(1,3-benzodioxole-5-carbonyl)-1H-indol-3-yl]-2-[(2-chloroacetyl)amino]propanoate
CID 58387236
(2S)-3-(1H-indol-3-yl)-2-[(4-methoxybenzoyl)carbamothioylamino]propanoic acid
CID 139069173
2-acetamido-3-(6-methoxy-1H-indol-3-yl)propanoic acid
CID 22309405
methyl (2S)-3-[2-[(4-methoxyphenyl)methyl]-1H-indol-3-yl]-2-(propanoylamino)propanoate
CID 170557356
(2S)-2-(methylamino)-3-(2-methyl-1H-indol-3-yl)propanoic acid
CID 67628327
[2-(4-methoxyphenyl)-2-oxoethyl] (2S)-2-acetamido-3-phenylpropanoate
CID 7371261

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-3-[2-(4-methoxybenzoyl)-1H-indol-3-yl]propanoic acid?
The IUPAC name of (2S)-2-acetamido-3-[2-(4-methoxybenzoyl)-1H-indol-3-yl]propanoic acid (CID 175508915) is (2S)-2-acetamido-3-[2-(4-methoxybenzoyl)-1H-indol-3-yl]propanoic acid.
What is the SMILES notation for (2S)-2-acetamido-3-[2-(4-methoxybenzoyl)-1H-indol-3-yl]propanoic acid?
The canonical SMILES for (2S)-2-acetamido-3-[2-(4-methoxybenzoyl)-1H-indol-3-yl]propanoic acid is COc1ccc(C(=O)c2[nH]c3ccccc3c2C[C@H](NC(C)=O)C(=O)O)cc1.
What is the InChIKey of (2S)-2-acetamido-3-[2-(4-methoxybenzoyl)-1H-indol-3-yl]propanoic acid?
The InChIKey is HQKHZTKHBOMDCU-SFHVURJKSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-12(24)22-18(21(26)27)11-16-15-5-3-4-6-17(15)23-19(16)20(25)13-7-9-14(28-2)10-8-13/h3-10,18,23H,11H2,1-2H3,(H,22,24)(H,26,27)/t18-/m0/s1.
What are the key properties of (2S)-2-acetamido-3-[2-(4-methoxybenzoyl)-1H-indol-3-yl]propanoic acid?
(2S)-2-acetamido-3-[2-(4-methoxybenzoyl)-1H-indol-3-yl]propanoic acid has a molecular weight of 380.40 g/mol, XLogP of 2.54, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-3-[2-(4-methoxybenzoyl)-1H-indol-3-yl]propanoic acid is sourced from PubChem (CID 175508915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).