5-[(2-amino-3-phenylpropanoyl)amino]-4-ethoxycarbonyl-1-phenylindole-3-carboxylic acid

C27H25N3O5 — CID 175012680

IUPAC5-[(2-amino-3-phenylpropanoyl)amino]-4-ethoxycarbonyl-1-phenylindole-3-carboxylic acid
SMILESCCOC(=O)c1c(NC(=O)C(N)Cc2ccccc2)ccc2c1c(C(=O)O)cn2-c1ccccc1
InChIInChI=1S/C27H25N3O5/c1-2-35-27(34)24-21(29-25(31)20(28)15-17-9-5-3-6-10-17)13-14-22-23(24)19(26(32)33)16-30(22)18-11-7-4-8-12-18/h3-14,16,20H,2,15,28H2,1H3,(H,29,31)(H,32,33)
InChIKeyHLUFULZPNZPGOC-UHFFFAOYSA-N
MW471.51 g/mol
LogP4.01
Rot. Bonds8

About 5-[(2-amino-3-phenylpropanoyl)amino]-4-ethoxycarbonyl-1-phenylindole-3-carboxylic acid

5-[(2-amino-3-phenylpropanoyl)amino]-4-ethoxycarbonyl-1-phenylindole-3-carboxylic acid (PubChem CID 175012680) has the molecular formula C27H25N3O5 and a molecular weight of 471.51 g/mol. Its IUPAC name is 5-[(2-amino-3-phenylpropanoyl)amino]-4-ethoxycarbonyl-1-phenylindole-3-carboxylic acid.

Molecular Properties

Compound Name5-[(2-amino-3-phenylpropanoyl)amino]-4-ethoxycarbonyl-1-phenylindole-3-carboxylic acid
PubChem CID175012680
Molecular FormulaC27H25N3O5
Molecular Weight471.51 g/mol
Exact Mass471.18
IUPAC Name5-[(2-amino-3-phenylpropanoyl)amino]-4-ethoxycarbonyl-1-phenylindole-3-carboxylic acid
SMILESCCOC(=O)c1c(NC(=O)C(N)Cc2ccccc2)ccc2c1c(C(=O)O)cn2-c1ccccc1
InChIInChI=1S/C27H25N3O5/c1-2-35-27(34)24-21(29-25(31)20(28)15-17-9-5-3-6-10-17)13-14-22-23(24)19(26(32)33)16-30(22)18-11-7-4-8-12-18/h3-14,16,20H,2,15,28H2,1H3,(H,29,31)(H,32,33)
InChIKeyHLUFULZPNZPGOC-UHFFFAOYSA-N
XLogP4.01
TPSA123.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[(2S)-2-amino-3-phenylpropanoyl]amino]-1-(4-ethoxycarbonylphenyl)indole-3-carboxylic acid
CID 154487375
ethane;ethyl 4-[[(2S)-2-amino-3-phenylpropanoyl]amino]benzoate
CID 145446038
(2S)-2-amino-N-(2-methylphenyl)-3-phenylpropanamide
CID 22691205
(2R)-2-amino-N-(2,3,4,5,6-pentamethylphenyl)-3-phenylpropanamide
CID 124864491
2-amino-N-ethoxy-3-phenylpropanamide
CID 64974799
(2S)-2-amino-N-ethoxy-3-phenylpropanamide
CID 64974630
(2S)-2-amino-N-(5-methyl-1H-pyrazol-4-yl)-3-phenylpropanamide
CID 110837650
(2S)-2-amino-N-(4-hydroxy-2-methylphenyl)-3-phenylpropanamide
CID 78995809
2-amino-N-(2-chloro-4-methylphenyl)-3-phenylpropanamide
CID 43122671
2-amino-N-(4-iodo-2-methylphenyl)-3-phenylpropanamide
CID 43708097
ethyl 2-[(2-methyl-3-phenylpropanoyl)amino]benzoate
CID 110356214
(2S)-2-amino-N-(2-hydroxy-3-methylphenyl)-3-phenylpropanamide
CID 79602874

Frequently Asked Questions

What is the IUPAC name of 5-[(2-amino-3-phenylpropanoyl)amino]-4-ethoxycarbonyl-1-phenylindole-3-carboxylic acid?
The IUPAC name of 5-[(2-amino-3-phenylpropanoyl)amino]-4-ethoxycarbonyl-1-phenylindole-3-carboxylic acid (CID 175012680) is 5-[(2-amino-3-phenylpropanoyl)amino]-4-ethoxycarbonyl-1-phenylindole-3-carboxylic acid.
What is the SMILES notation for 5-[(2-amino-3-phenylpropanoyl)amino]-4-ethoxycarbonyl-1-phenylindole-3-carboxylic acid?
The canonical SMILES for 5-[(2-amino-3-phenylpropanoyl)amino]-4-ethoxycarbonyl-1-phenylindole-3-carboxylic acid is CCOC(=O)c1c(NC(=O)C(N)Cc2ccccc2)ccc2c1c(C(=O)O)cn2-c1ccccc1.
What is the InChIKey of 5-[(2-amino-3-phenylpropanoyl)amino]-4-ethoxycarbonyl-1-phenylindole-3-carboxylic acid?
The InChIKey is HLUFULZPNZPGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O5/c1-2-35-27(34)24-21(29-25(31)20(28)15-17-9-5-3-6-10-17)13-14-22-23(24)19(26(32)33)16-30(22)18-11-7-4-8-12-18/h3-14,16,20H,2,15,28H2,1H3,(H,29,31)(H,32,33).
What are the key properties of 5-[(2-amino-3-phenylpropanoyl)amino]-4-ethoxycarbonyl-1-phenylindole-3-carboxylic acid?
5-[(2-amino-3-phenylpropanoyl)amino]-4-ethoxycarbonyl-1-phenylindole-3-carboxylic acid has a molecular weight of 471.51 g/mol, XLogP of 4.01, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-amino-3-phenylpropanoyl)amino]-4-ethoxycarbonyl-1-phenylindole-3-carboxylic acid is sourced from PubChem (CID 175012680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).