[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 3-methylthiophene-2-carboxylate

C22H17NO3S — CID 4124162

IUPAC[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 3-methylthiophene-2-carboxylate
SMILESCc1ccsc1C(=O)OC(C(=O)c1c[nH]c2ccccc12)c1ccccc1
InChIInChI=1S/C22H17NO3S/c1-14-11-12-27-21(14)22(25)26-20(15-7-3-2-4-8-15)19(24)17-13-23-18-10-6-5-9-16(17)18/h2-13,20,23H,1H3
InChIKeyCIMFWVKVTIQOFX-UHFFFAOYSA-N
MW375.45 g/mol
LogP5.32
Rot. Bonds5

About [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 3-methylthiophene-2-carboxylate

[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 3-methylthiophene-2-carboxylate (PubChem CID 4124162) has the molecular formula C22H17NO3S and a molecular weight of 375.45 g/mol. Its IUPAC name is [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 3-methylthiophene-2-carboxylate
PubChem CID4124162
Molecular FormulaC22H17NO3S
Molecular Weight375.45 g/mol
Exact Mass375.09
IUPAC Name[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 3-methylthiophene-2-carboxylate
SMILESCc1ccsc1C(=O)OC(C(=O)c1c[nH]c2ccccc12)c1ccccc1
InChIInChI=1S/C22H17NO3S/c1-14-11-12-27-21(14)22(25)26-20(15-7-3-2-4-8-15)19(24)17-13-23-18-10-6-5-9-16(17)18/h2-13,20,23H,1H3
InChIKeyCIMFWVKVTIQOFX-UHFFFAOYSA-N
XLogP5.32
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.45
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 3-methylthiophene-2-carboxylate 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 [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 3-methylthiophene-2-carboxylate?
The IUPAC name of [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 3-methylthiophene-2-carboxylate (CID 4124162) is [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 3-methylthiophene-2-carboxylate.
What is the SMILES notation for [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 3-methylthiophene-2-carboxylate?
The canonical SMILES for [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 3-methylthiophene-2-carboxylate is Cc1ccsc1C(=O)OC(C(=O)c1c[nH]c2ccccc12)c1ccccc1.
What is the InChIKey of [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 3-methylthiophene-2-carboxylate?
The InChIKey is CIMFWVKVTIQOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO3S/c1-14-11-12-27-21(14)22(25)26-20(15-7-3-2-4-8-15)19(24)17-13-23-18-10-6-5-9-16(17)18/h2-13,20,23H,1H3.
What are the key properties of [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 3-methylthiophene-2-carboxylate?
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 3-methylthiophene-2-carboxylate has a molecular weight of 375.45 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 3-methylthiophene-2-carboxylate is sourced from PubChem (CID 4124162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).