[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]-[(2R)-1-oxo-1-(2-thiophen-2-ylethylamino)propan-2-yl]azanium

C25H28N3OS+ — CID 8645405

IUPAC[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]-[(2R)-1-oxo-1-(2-thiophen-2-ylethylamino)propan-2-yl]azanium
SMILESC[C@@H]([NH2+]C[C@H](c1ccccc1)c1c[nH]c2ccccc12)C(=O)NCCc1cccs1
InChIInChI=1S/C25H27N3OS/c1-18(25(29)26-14-13-20-10-7-15-30-20)27-16-22(19-8-3-2-4-9-19)23-17-28-24-12-6-5-11-21(23)24/h2-12,15,17-18,22,27-28H,13-14,16H2,1H3,(H,26,29)/p+1/t18-,22-/m1/s1
InChIKeyWMKMOCWTBABHAD-XMSQKQJNSA-O
MW418.59 g/mol
LogP3.67
Rot. Bonds9

About [(2R)-2-(1H-indol-3-yl)-2-phenylethyl]-[(2R)-1-oxo-1-(2-thiophen-2-ylethylamino)propan-2-yl]azanium

[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]-[(2R)-1-oxo-1-(2-thiophen-2-ylethylamino)propan-2-yl]azanium (PubChem CID 8645405) has the molecular formula C25H28N3OS+ and a molecular weight of 418.59 g/mol. Its IUPAC name is [(2R)-2-(1H-indol-3-yl)-2-phenylethyl]-[(2R)-1-oxo-1-(2-thiophen-2-ylethylamino)propan-2-yl]azanium.

Molecular Properties

Compound Name[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]-[(2R)-1-oxo-1-(2-thiophen-2-ylethylamino)propan-2-yl]azanium
PubChem CID8645405
Molecular FormulaC25H28N3OS+
Molecular Weight418.59 g/mol
Exact Mass418.19
IUPAC Name[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]-[(2R)-1-oxo-1-(2-thiophen-2-ylethylamino)propan-2-yl]azanium
SMILESC[C@@H]([NH2+]C[C@H](c1ccccc1)c1c[nH]c2ccccc12)C(=O)NCCc1cccs1
InChIInChI=1S/C25H27N3OS/c1-18(25(29)26-14-13-20-10-7-15-30-20)27-16-22(19-8-3-2-4-9-19)23-17-28-24-12-6-5-11-21(23)24/h2-12,15,17-18,22,27-28H,13-14,16H2,1H3,(H,26,29)/p+1/t18-,22-/m1/s1
InChIKeyWMKMOCWTBABHAD-XMSQKQJNSA-O
XLogP3.67
TPSA61.50 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.59
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]-[(2S)-1-oxo-1-(2-thiophen-2-ylethylamino)propan-2-yl]azanium
CID 8645400
[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-[(2S)-1-oxo-1-(2-thiophen-2-ylethylamino)propan-2-yl]azanium
CID 8645797
(2S)-2-[[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]amino]-N-(2-thiophen-2-ylethyl)propanamide
CID 8645798
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]azanium
CID 8645346
[(2S)-1-amino-1-oxopropan-2-yl]-[(2S)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]azanium
CID 8645734
[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]azanium
CID 8514152
[(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-phenylethyl]thiophene-2-carboxamide
CID 4880396
[(2S)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-[(2S)-1-(methylamino)-1-oxopropan-2-yl]azanium
CID 8645172
[(2R)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-[(2S)-1-(methylamino)-1-oxopropan-2-yl]azanium
CID 8645167
[(2S)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-[(2R)-1-(methylamino)-1-oxopropan-2-yl]azanium
CID 8645174
[(2S)-1-(N-ethylanilino)-1-oxopropan-2-yl]-[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]azanium
CID 8645699

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(1H-indol-3-yl)-2-phenylethyl]-[(2R)-1-oxo-1-(2-thiophen-2-ylethylamino)propan-2-yl]azanium?
The IUPAC name of [(2R)-2-(1H-indol-3-yl)-2-phenylethyl]-[(2R)-1-oxo-1-(2-thiophen-2-ylethylamino)propan-2-yl]azanium (CID 8645405) is [(2R)-2-(1H-indol-3-yl)-2-phenylethyl]-[(2R)-1-oxo-1-(2-thiophen-2-ylethylamino)propan-2-yl]azanium.
What is the SMILES notation for [(2R)-2-(1H-indol-3-yl)-2-phenylethyl]-[(2R)-1-oxo-1-(2-thiophen-2-ylethylamino)propan-2-yl]azanium?
The canonical SMILES for [(2R)-2-(1H-indol-3-yl)-2-phenylethyl]-[(2R)-1-oxo-1-(2-thiophen-2-ylethylamino)propan-2-yl]azanium is C[C@@H]([NH2+]C[C@H](c1ccccc1)c1c[nH]c2ccccc12)C(=O)NCCc1cccs1.
What is the InChIKey of [(2R)-2-(1H-indol-3-yl)-2-phenylethyl]-[(2R)-1-oxo-1-(2-thiophen-2-ylethylamino)propan-2-yl]azanium?
The InChIKey is WMKMOCWTBABHAD-XMSQKQJNSA-O. The full InChI is InChI=1S/C25H27N3OS/c1-18(25(29)26-14-13-20-10-7-15-30-20)27-16-22(19-8-3-2-4-9-19)23-17-28-24-12-6-5-11-21(23)24/h2-12,15,17-18,22,27-28H,13-14,16H2,1H3,(H,26,29)/p+1/t18-,22-/m1/s1.
What are the key properties of [(2R)-2-(1H-indol-3-yl)-2-phenylethyl]-[(2R)-1-oxo-1-(2-thiophen-2-ylethylamino)propan-2-yl]azanium?
[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]-[(2R)-1-oxo-1-(2-thiophen-2-ylethylamino)propan-2-yl]azanium has a molecular weight of 418.59 g/mol, XLogP of 3.67, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(1H-indol-3-yl)-2-phenylethyl]-[(2R)-1-oxo-1-(2-thiophen-2-ylethylamino)propan-2-yl]azanium is sourced from PubChem (CID 8645405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).