[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (2S)-3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate

C26H25N3O5S — CID 15945167

IUPAC[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (2S)-3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate
SMILESCOc1ccc(CNC(=O)COC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccs2)cc1
InChIInChI=1S/C26H25N3O5S/c1-33-19-10-8-17(9-11-19)14-28-24(30)16-34-26(32)22(29-25(31)23-7-4-12-35-23)13-18-15-27-21-6-3-2-5-20(18)21/h2-12,15,22,27H,13-14,16H2,1H3,(H,28,30)(H,29,31)/t22-/m0/s1
InChIKeyFAWYIQXHIRKEBJ-QFIPXVFZSA-N
MW491.57 g/mol
LogP3.44
Rot. Bonds10

About [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (2S)-3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate

[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (2S)-3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate (PubChem CID 15945167) has the molecular formula C26H25N3O5S and a molecular weight of 491.57 g/mol. Its IUPAC name is [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (2S)-3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate.

Molecular Properties

Compound Name[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (2S)-3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate
PubChem CID15945167
Molecular FormulaC26H25N3O5S
Molecular Weight491.57 g/mol
Exact Mass491.15
IUPAC Name[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (2S)-3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate
SMILESCOc1ccc(CNC(=O)COC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccs2)cc1
InChIInChI=1S/C26H25N3O5S/c1-33-19-10-8-17(9-11-19)14-28-24(30)16-34-26(32)22(29-25(31)23-7-4-12-35-23)13-18-15-27-21-6-3-2-5-20(18)21/h2-12,15,22,27H,13-14,16H2,1H3,(H,28,30)(H,29,31)/t22-/m0/s1
InChIKeyFAWYIQXHIRKEBJ-QFIPXVFZSA-N
XLogP3.44
TPSA109.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (2S)-3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate?
The IUPAC name of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (2S)-3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate (CID 15945167) is [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (2S)-3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate.
What is the SMILES notation for [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (2S)-3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate?
The canonical SMILES for [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (2S)-3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate is COc1ccc(CNC(=O)COC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccs2)cc1.
What is the InChIKey of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (2S)-3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate?
The InChIKey is FAWYIQXHIRKEBJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H25N3O5S/c1-33-19-10-8-17(9-11-19)14-28-24(30)16-34-26(32)22(29-25(31)23-7-4-12-35-23)13-18-15-27-21-6-3-2-5-20(18)21/h2-12,15,22,27H,13-14,16H2,1H3,(H,28,30)(H,29,31)/t22-/m0/s1.
What are the key properties of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (2S)-3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate?
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (2S)-3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate has a molecular weight of 491.57 g/mol, XLogP of 3.44, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (2S)-3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate is sourced from PubChem (CID 15945167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).