ethyl (3S)-3-[(1-methyl-2-thiophen-2-ylindol-3-yl)methylcarbamoylamino]-3-phenylpropanoate

C26H27N3O3S — CID 95063416

IUPACethyl (3S)-3-[(1-methyl-2-thiophen-2-ylindol-3-yl)methylcarbamoylamino]-3-phenylpropanoate
SMILESCCOC(=O)C[C@H](NC(=O)NCc1c(-c2cccs2)n(C)c2ccccc12)c1ccccc1
InChIInChI=1S/C26H27N3O3S/c1-3-32-24(30)16-21(18-10-5-4-6-11-18)28-26(31)27-17-20-19-12-7-8-13-22(19)29(2)25(20)23-14-9-15-33-23/h4-15,21H,3,16-17H2,1-2H3,(H2,27,28,31)/t21-/m0/s1
InChIKeyYEIKHJYPPXUNJW-NRFANRHFSA-N
MW461.59 g/mol
LogP5.40
Rot. Bonds8

About ethyl (3S)-3-[(1-methyl-2-thiophen-2-ylindol-3-yl)methylcarbamoylamino]-3-phenylpropanoate

ethyl (3S)-3-[(1-methyl-2-thiophen-2-ylindol-3-yl)methylcarbamoylamino]-3-phenylpropanoate (PubChem CID 95063416) has the molecular formula C26H27N3O3S and a molecular weight of 461.59 g/mol. Its IUPAC name is ethyl (3S)-3-[(1-methyl-2-thiophen-2-ylindol-3-yl)methylcarbamoylamino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[(1-methyl-2-thiophen-2-ylindol-3-yl)methylcarbamoylamino]-3-phenylpropanoate
PubChem CID95063416
Molecular FormulaC26H27N3O3S
Molecular Weight461.59 g/mol
Exact Mass461.18
IUPAC Nameethyl (3S)-3-[(1-methyl-2-thiophen-2-ylindol-3-yl)methylcarbamoylamino]-3-phenylpropanoate
SMILESCCOC(=O)C[C@H](NC(=O)NCc1c(-c2cccs2)n(C)c2ccccc12)c1ccccc1
InChIInChI=1S/C26H27N3O3S/c1-3-32-24(30)16-21(18-10-5-4-6-11-18)28-26(31)27-17-20-19-12-7-8-13-22(19)29(2)25(20)23-14-9-15-33-23/h4-15,21H,3,16-17H2,1-2H3,(H2,27,28,31)/t21-/m0/s1
InChIKeyYEIKHJYPPXUNJW-NRFANRHFSA-N
XLogP5.40
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.59
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (3S)-3-[(1-methyl-2-thiophen-2-ylindol-3-yl)methylcarbamoylamino]-3-phenylpropanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[(1-methyl-2-thiophen-2-ylindol-3-yl)methylcarbamoylamino]-3-phenylpropanoate?
The IUPAC name of ethyl (3S)-3-[(1-methyl-2-thiophen-2-ylindol-3-yl)methylcarbamoylamino]-3-phenylpropanoate (CID 95063416) is ethyl (3S)-3-[(1-methyl-2-thiophen-2-ylindol-3-yl)methylcarbamoylamino]-3-phenylpropanoate.
What is the SMILES notation for ethyl (3S)-3-[(1-methyl-2-thiophen-2-ylindol-3-yl)methylcarbamoylamino]-3-phenylpropanoate?
The canonical SMILES for ethyl (3S)-3-[(1-methyl-2-thiophen-2-ylindol-3-yl)methylcarbamoylamino]-3-phenylpropanoate is CCOC(=O)C[C@H](NC(=O)NCc1c(-c2cccs2)n(C)c2ccccc12)c1ccccc1.
What is the InChIKey of ethyl (3S)-3-[(1-methyl-2-thiophen-2-ylindol-3-yl)methylcarbamoylamino]-3-phenylpropanoate?
The InChIKey is YEIKHJYPPXUNJW-NRFANRHFSA-N. The full InChI is InChI=1S/C26H27N3O3S/c1-3-32-24(30)16-21(18-10-5-4-6-11-18)28-26(31)27-17-20-19-12-7-8-13-22(19)29(2)25(20)23-14-9-15-33-23/h4-15,21H,3,16-17H2,1-2H3,(H2,27,28,31)/t21-/m0/s1.
What are the key properties of ethyl (3S)-3-[(1-methyl-2-thiophen-2-ylindol-3-yl)methylcarbamoylamino]-3-phenylpropanoate?
ethyl (3S)-3-[(1-methyl-2-thiophen-2-ylindol-3-yl)methylcarbamoylamino]-3-phenylpropanoate has a molecular weight of 461.59 g/mol, XLogP of 5.40, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[(1-methyl-2-thiophen-2-ylindol-3-yl)methylcarbamoylamino]-3-phenylpropanoate is sourced from PubChem (CID 95063416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).