ethyl (2S)-3-(1H-indol-3-yl)-2-[(4-pentoxybenzoyl)amino]propanoate

C25H30N2O4 — CID 7587597

IUPACethyl (2S)-3-(1H-indol-3-yl)-2-[(4-pentoxybenzoyl)amino]propanoate
SMILESCCCCCOc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OCC)cc1
InChIInChI=1S/C25H30N2O4/c1-3-5-8-15-31-20-13-11-18(12-14-20)24(28)27-23(25(29)30-4-2)16-19-17-26-22-10-7-6-9-21(19)22/h6-7,9-14,17,23,26H,3-5,8,15-16H2,1-2H3,(H,27,28)/t23-/m0/s1
InChIKeyJFMYOZXGRGXUMJ-QHCPKHFHSA-N
MW422.53 g/mol
LogP4.64
Rot. Bonds11

About ethyl (2S)-3-(1H-indol-3-yl)-2-[(4-pentoxybenzoyl)amino]propanoate

ethyl (2S)-3-(1H-indol-3-yl)-2-[(4-pentoxybenzoyl)amino]propanoate (PubChem CID 7587597) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is ethyl (2S)-3-(1H-indol-3-yl)-2-[(4-pentoxybenzoyl)amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-3-(1H-indol-3-yl)-2-[(4-pentoxybenzoyl)amino]propanoate
PubChem CID7587597
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Nameethyl (2S)-3-(1H-indol-3-yl)-2-[(4-pentoxybenzoyl)amino]propanoate
SMILESCCCCCOc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OCC)cc1
InChIInChI=1S/C25H30N2O4/c1-3-5-8-15-31-20-13-11-18(12-14-20)24(28)27-23(25(29)30-4-2)16-19-17-26-22-10-7-6-9-21(19)22/h6-7,9-14,17,23,26H,3-5,8,15-16H2,1-2H3,(H,27,28)/t23-/m0/s1
InChIKeyJFMYOZXGRGXUMJ-QHCPKHFHSA-N
XLogP4.64
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl (2S)-3-(1H-indol-3-yl)-2-[(4-pentoxybenzoyl)amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-(1H-indol-3-yl)-2-(pyridine-2-carbonylamino)propanoate
CID 3674807
ethyl (2S)-3-(1H-indol-3-yl)-2-(pyridine-2-carbonylamino)propanoate
CID 7033511
methyl 2-[(4-aminobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 22418639
methyl (2S)-3-(1H-indol-3-yl)-2-[(4-phenylbenzoyl)amino]propanoate
CID 7036310
2-(4-methylphenoxy)ethyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 8849696
N-[(2S)-1-hydrazinyl-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methoxybenzamide
CID 7596511
N-[1-(1H-indol-3-yl)-3-oxobutan-2-yl]benzamide
CID 59929836
N-[(2S)-1-[2-(4-ethoxybenzoyl)hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 55937049
N-[(2R)-1-hydrazinyl-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-propan-2-yloxybenzamide
CID 2024526
[2-[[(2S)-1-ethoxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-trimethylazanium
CID 57007606
ethyl (2S)-2-[(4-butoxybenzoyl)amino]-4-methylpentanoate
CID 54314301
[2-(4-methylphenyl)-2-oxoethyl] (2R)-2-[(4-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 2105219

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-(1H-indol-3-yl)-2-[(4-pentoxybenzoyl)amino]propanoate?
The IUPAC name of ethyl (2S)-3-(1H-indol-3-yl)-2-[(4-pentoxybenzoyl)amino]propanoate (CID 7587597) is ethyl (2S)-3-(1H-indol-3-yl)-2-[(4-pentoxybenzoyl)amino]propanoate.
What is the SMILES notation for ethyl (2S)-3-(1H-indol-3-yl)-2-[(4-pentoxybenzoyl)amino]propanoate?
The canonical SMILES for ethyl (2S)-3-(1H-indol-3-yl)-2-[(4-pentoxybenzoyl)amino]propanoate is CCCCCOc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OCC)cc1.
What is the InChIKey of ethyl (2S)-3-(1H-indol-3-yl)-2-[(4-pentoxybenzoyl)amino]propanoate?
The InChIKey is JFMYOZXGRGXUMJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-3-5-8-15-31-20-13-11-18(12-14-20)24(28)27-23(25(29)30-4-2)16-19-17-26-22-10-7-6-9-21(19)22/h6-7,9-14,17,23,26H,3-5,8,15-16H2,1-2H3,(H,27,28)/t23-/m0/s1.
What are the key properties of ethyl (2S)-3-(1H-indol-3-yl)-2-[(4-pentoxybenzoyl)amino]propanoate?
ethyl (2S)-3-(1H-indol-3-yl)-2-[(4-pentoxybenzoyl)amino]propanoate has a molecular weight of 422.53 g/mol, XLogP of 4.64, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-(1H-indol-3-yl)-2-[(4-pentoxybenzoyl)amino]propanoate is sourced from PubChem (CID 7587597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).