[(2S)-1-(N-ethylanilino)-1-oxopropan-2-yl]-[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]azanium

C25H28N3OS+ — CID 8645699

IUPAC[(2S)-1-(N-ethylanilino)-1-oxopropan-2-yl]-[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]azanium
SMILESCCN(C(=O)[C@H](C)[NH2+]C[C@H](c1cccs1)c1c[nH]c2ccccc12)c1ccccc1
InChIInChI=1S/C25H27N3OS/c1-3-28(19-10-5-4-6-11-19)25(29)18(2)26-17-22(24-14-9-15-30-24)21-16-27-23-13-8-7-12-20(21)23/h4-16,18,22,26-27H,3,17H2,1-2H3/p+1/t18-,22-/m0/s1
InChIKeyUHFJPDCIDUYIME-AVRDEDQJSA-O
MW418.59 g/mol
LogP4.37
Rot. Bonds8

About [(2S)-1-(N-ethylanilino)-1-oxopropan-2-yl]-[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]azanium

[(2S)-1-(N-ethylanilino)-1-oxopropan-2-yl]-[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]azanium (PubChem CID 8645699) has the molecular formula C25H28N3OS+ and a molecular weight of 418.59 g/mol. Its IUPAC name is [(2S)-1-(N-ethylanilino)-1-oxopropan-2-yl]-[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]azanium.

Molecular Properties

Compound Name[(2S)-1-(N-ethylanilino)-1-oxopropan-2-yl]-[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]azanium
PubChem CID8645699
Molecular FormulaC25H28N3OS+
Molecular Weight418.59 g/mol
Exact Mass418.19
IUPAC Name[(2S)-1-(N-ethylanilino)-1-oxopropan-2-yl]-[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]azanium
SMILESCCN(C(=O)[C@H](C)[NH2+]C[C@H](c1cccs1)c1c[nH]c2ccccc12)c1ccccc1
InChIInChI=1S/C25H27N3OS/c1-3-28(19-10-5-4-6-11-19)25(29)18(2)26-17-22(24-14-9-15-30-24)21-16-27-23-13-8-7-12-20(21)23/h4-16,18,22,26-27H,3,17H2,1-2H3/p+1/t18-,22-/m0/s1
InChIKeyUHFJPDCIDUYIME-AVRDEDQJSA-O
XLogP4.37
TPSA52.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.59
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze [(2S)-1-(N-ethylanilino)-1-oxopropan-2-yl]-[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]azanium with MolForge

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Launch Full Analysis

Related Compounds

[(2S)-1-amino-1-oxopropan-2-yl]-[(2S)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]azanium
CID 8645734
[(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl]-[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]azanium
CID 8645728
[(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl]-[(2S)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]azanium
CID 8645722
[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-[(2S)-1-oxo-1-(2-thiophen-2-ylethylamino)propan-2-yl]azanium
CID 8645797
(4R)-4-(1H-indol-3-yl)-4-thiophen-2-ylbutan-2-one
CID 102274489
[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]-[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]azanium
CID 8645786
N-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]acetamide
CID 42904642
[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]-[(2R)-1-oxo-1-(2-thiophen-2-ylethylamino)propan-2-yl]azanium
CID 8645405
[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]-[(2S)-1-oxo-1-(2-thiophen-2-ylethylamino)propan-2-yl]azanium
CID 8645400
N-[(S)-1H-indol-3-yl(thiophen-2-yl)methyl]-N-methylbutanamide
CID 38997374
N-[1H-indol-3-yl(thiophen-2-yl)methyl]-N-methylbutanamide
CID 43843126
[(2S)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]azanium
CID 2113395

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(N-ethylanilino)-1-oxopropan-2-yl]-[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]azanium?
The IUPAC name of [(2S)-1-(N-ethylanilino)-1-oxopropan-2-yl]-[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]azanium (CID 8645699) is [(2S)-1-(N-ethylanilino)-1-oxopropan-2-yl]-[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]azanium.
What is the SMILES notation for [(2S)-1-(N-ethylanilino)-1-oxopropan-2-yl]-[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]azanium?
The canonical SMILES for [(2S)-1-(N-ethylanilino)-1-oxopropan-2-yl]-[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]azanium is CCN(C(=O)[C@H](C)[NH2+]C[C@H](c1cccs1)c1c[nH]c2ccccc12)c1ccccc1.
What is the InChIKey of [(2S)-1-(N-ethylanilino)-1-oxopropan-2-yl]-[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]azanium?
The InChIKey is UHFJPDCIDUYIME-AVRDEDQJSA-O. The full InChI is InChI=1S/C25H27N3OS/c1-3-28(19-10-5-4-6-11-19)25(29)18(2)26-17-22(24-14-9-15-30-24)21-16-27-23-13-8-7-12-20(21)23/h4-16,18,22,26-27H,3,17H2,1-2H3/p+1/t18-,22-/m0/s1.
What are the key properties of [(2S)-1-(N-ethylanilino)-1-oxopropan-2-yl]-[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]azanium?
[(2S)-1-(N-ethylanilino)-1-oxopropan-2-yl]-[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]azanium has a molecular weight of 418.59 g/mol, XLogP of 4.37, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(N-ethylanilino)-1-oxopropan-2-yl]-[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]azanium is sourced from PubChem (CID 8645699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).