[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]azanium

C26H28N3O2+ — CID 8514152

IUPAC[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]azanium
SMILESCOc1ccccc1NC(=O)[C@@H](C)[NH2+]C[C@@H](c1ccccc1)c1c[nH]c2ccccc12
InChIInChI=1S/C26H27N3O2/c1-18(26(30)29-24-14-8-9-15-25(24)31-2)27-16-21(19-10-4-3-5-11-19)22-17-28-23-13-7-6-12-20(22)23/h3-15,17-18,21,27-28H,16H2,1-2H3,(H,29,30)/p+1/t18-,21+/m1/s1
InChIKeyPYVKHVYMKGIEBI-NQIIRXRSSA-O
MW414.53 g/mol
LogP3.90
Rot. Bonds8

About [(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]azanium

[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]azanium (PubChem CID 8514152) has the molecular formula C26H28N3O2+ and a molecular weight of 414.53 g/mol. Its IUPAC name is [(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]azanium.

Molecular Properties

Compound Name[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]azanium
PubChem CID8514152
Molecular FormulaC26H28N3O2+
Molecular Weight414.53 g/mol
Exact Mass414.22
IUPAC Name[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]azanium
SMILESCOc1ccccc1NC(=O)[C@@H](C)[NH2+]C[C@@H](c1ccccc1)c1c[nH]c2ccccc12
InChIInChI=1S/C26H27N3O2/c1-18(26(30)29-24-14-8-9-15-25(24)31-2)27-16-21(19-10-4-3-5-11-19)22-17-28-23-13-7-6-12-20(22)23/h3-15,17-18,21,27-28H,16H2,1-2H3,(H,29,30)/p+1/t18-,21+/m1/s1
InChIKeyPYVKHVYMKGIEBI-NQIIRXRSSA-O
XLogP3.90
TPSA70.73 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze [(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]azanium with MolForge

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Related Compounds

[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl]azanium
CID 8644936
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]azanium
CID 8645346
[(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
2-[[2-(1H-indol-3-yl)-2-phenylethyl]amino]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 55351244
[(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
benzhydryl-[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]azanium
CID 8545459
1-(2,4-dimethoxyphenyl)-3-[(2R)-2-(4-fluorophenyl)-2-(1H-indol-3-yl)ethyl]urea
CID 92875953
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]-[(1R)-2-methyl-1-phenylpropyl]azanium
CID 9132433
1-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 92876039

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]azanium?
The IUPAC name of [(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]azanium (CID 8514152) is [(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]azanium.
What is the SMILES notation for [(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]azanium?
The canonical SMILES for [(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]azanium is COc1ccccc1NC(=O)[C@@H](C)[NH2+]C[C@@H](c1ccccc1)c1c[nH]c2ccccc12.
What is the InChIKey of [(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]azanium?
The InChIKey is PYVKHVYMKGIEBI-NQIIRXRSSA-O. The full InChI is InChI=1S/C26H27N3O2/c1-18(26(30)29-24-14-8-9-15-25(24)31-2)27-16-21(19-10-4-3-5-11-19)22-17-28-23-13-7-6-12-20(22)23/h3-15,17-18,21,27-28H,16H2,1-2H3,(H,29,30)/p+1/t18-,21+/m1/s1.
What are the key properties of [(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]azanium?
[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]azanium has a molecular weight of 414.53 g/mol, XLogP of 3.90, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]azanium is sourced from PubChem (CID 8514152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).