[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate

C25H22N2O4S — CID 2081241

IUPAC[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate
SMILESCc1[nH]c2ccccc2c1C(=O)COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccs1
InChIInChI=1S/C25H22N2O4S/c1-16-23(18-10-5-6-11-19(18)26-16)21(28)15-31-25(30)20(14-17-8-3-2-4-9-17)27-24(29)22-12-7-13-32-22/h2-13,20,26H,14-15H2,1H3,(H,27,29)/t20-/m0/s1
InChIKeyJCBAOJNDCAAASO-FQEVSTJZSA-N
MW446.53 g/mol
LogP4.31
Rot. Bonds8

About [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate

[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate (PubChem CID 2081241) has the molecular formula C25H22N2O4S and a molecular weight of 446.53 g/mol. Its IUPAC name is [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate.

Molecular Properties

Compound Name[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate
PubChem CID2081241
Molecular FormulaC25H22N2O4S
Molecular Weight446.53 g/mol
Exact Mass446.13
IUPAC Name[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate
SMILESCc1[nH]c2ccccc2c1C(=O)COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccs1
InChIInChI=1S/C25H22N2O4S/c1-16-23(18-10-5-6-11-19(18)26-16)21(28)15-31-25(30)20(14-17-8-3-2-4-9-17)27-24(29)22-12-7-13-32-22/h2-13,20,26H,14-15H2,1H3,(H,27,29)/t20-/m0/s1
InChIKeyJCBAOJNDCAAASO-FQEVSTJZSA-N
XLogP4.31
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate?
The IUPAC name of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate (CID 2081241) is [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate.
What is the SMILES notation for [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate?
The canonical SMILES for [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate is Cc1[nH]c2ccccc2c1C(=O)COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccs1.
What is the InChIKey of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate?
The InChIKey is JCBAOJNDCAAASO-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H22N2O4S/c1-16-23(18-10-5-6-11-19(18)26-16)21(28)15-31-25(30)20(14-17-8-3-2-4-9-17)27-24(29)22-12-7-13-32-22/h2-13,20,26H,14-15H2,1H3,(H,27,29)/t20-/m0/s1.
What are the key properties of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate?
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate has a molecular weight of 446.53 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate is sourced from PubChem (CID 2081241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).