[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[2-(phenylmethoxycarbonylamino)ethylamino]propan-2-yl]azanium chloride

C21H25ClN4O3 — CID 10788093

IUPAC[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[2-(phenylmethoxycarbonylamino)ethylamino]propan-2-yl]azanium chloride
SMILES[Cl-].[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCNC(=O)OCc1ccccc1
InChIInChI=1S/C21H24N4O3.ClH/c22-18(12-16-13-25-19-9-5-4-8-17(16)19)20(26)23-10-11-24-21(27)28-14-15-6-2-1-3-7-15;/h1-9,13,18,25H,10-12,14,22H2,(H,23,26)(H,24,27);1H/t18-;/m0./s1
InChIKeyUYUZWPNMIQLZMH-FERBBOLQSA-N
MW416.91 g/mol
LogP-1.63
Rot. Bonds8

About [(2S)-3-(1H-indol-3-yl)-1-oxo-1-[2-(phenylmethoxycarbonylamino)ethylamino]propan-2-yl]azanium chloride

[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[2-(phenylmethoxycarbonylamino)ethylamino]propan-2-yl]azanium chloride (PubChem CID 10788093) has the molecular formula C21H25ClN4O3 and a molecular weight of 416.91 g/mol. Its IUPAC name is [(2S)-3-(1H-indol-3-yl)-1-oxo-1-[2-(phenylmethoxycarbonylamino)ethylamino]propan-2-yl]azanium chloride.

Molecular Properties

Compound Name[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[2-(phenylmethoxycarbonylamino)ethylamino]propan-2-yl]azanium chloride
PubChem CID10788093
Molecular FormulaC21H25ClN4O3
Molecular Weight416.91 g/mol
Exact Mass416.16
IUPAC Name[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[2-(phenylmethoxycarbonylamino)ethylamino]propan-2-yl]azanium chloride
SMILES[Cl-].[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCNC(=O)OCc1ccccc1
InChIInChI=1S/C21H24N4O3.ClH/c22-18(12-16-13-25-19-9-5-4-8-17(16)19)20(26)23-10-11-24-21(27)28-14-15-6-2-1-3-7-15;/h1-9,13,18,25H,10-12,14,22H2,(H,23,26)(H,24,27);1H/t18-;/m0./s1
InChIKeyUYUZWPNMIQLZMH-FERBBOLQSA-N
XLogP-1.63
TPSA110.86 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 5-1.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[3-(1H-indol-3-yl)-1-[2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethylamino]-1-oxopropan-2-yl]carbamate
CID 67400051
[(2S)-3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl]azanium chloride
CID 10980445
[(2S)-1-(2-hydroxyethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]azanium chloride
CID 10708151
benzyl N-[3-(1H-indol-3-yl)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]carbamate
CID 3101232
benzyl N-[(2R)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamate
CID 40987693
benzyl 2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 3704097
benzyl N-[4-[[(2S)-1-[(7-hydroxy-6-oxoheptyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutyl]carbamate
CID 58248645
[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]azanium chloride
CID 2737346
methyl 2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 67908238
benzyl N-[1-(1H-indol-3-yl)propan-2-yl]carbamate;formic acid
CID 171634662
ethyl 2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate
CID 10622194
methyl (2S)-3-hydroxy-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 12821032

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(1H-indol-3-yl)-1-oxo-1-[2-(phenylmethoxycarbonylamino)ethylamino]propan-2-yl]azanium chloride?
The IUPAC name of [(2S)-3-(1H-indol-3-yl)-1-oxo-1-[2-(phenylmethoxycarbonylamino)ethylamino]propan-2-yl]azanium chloride (CID 10788093) is [(2S)-3-(1H-indol-3-yl)-1-oxo-1-[2-(phenylmethoxycarbonylamino)ethylamino]propan-2-yl]azanium chloride.
What is the SMILES notation for [(2S)-3-(1H-indol-3-yl)-1-oxo-1-[2-(phenylmethoxycarbonylamino)ethylamino]propan-2-yl]azanium chloride?
The canonical SMILES for [(2S)-3-(1H-indol-3-yl)-1-oxo-1-[2-(phenylmethoxycarbonylamino)ethylamino]propan-2-yl]azanium chloride is [Cl-].[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCNC(=O)OCc1ccccc1.
What is the InChIKey of [(2S)-3-(1H-indol-3-yl)-1-oxo-1-[2-(phenylmethoxycarbonylamino)ethylamino]propan-2-yl]azanium chloride?
The InChIKey is UYUZWPNMIQLZMH-FERBBOLQSA-N. The full InChI is InChI=1S/C21H24N4O3.ClH/c22-18(12-16-13-25-19-9-5-4-8-17(16)19)20(26)23-10-11-24-21(27)28-14-15-6-2-1-3-7-15;/h1-9,13,18,25H,10-12,14,22H2,(H,23,26)(H,24,27);1H/t18-;/m0./s1.
What are the key properties of [(2S)-3-(1H-indol-3-yl)-1-oxo-1-[2-(phenylmethoxycarbonylamino)ethylamino]propan-2-yl]azanium chloride?
[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[2-(phenylmethoxycarbonylamino)ethylamino]propan-2-yl]azanium chloride has a molecular weight of 416.91 g/mol, XLogP of -1.63, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-(1H-indol-3-yl)-1-oxo-1-[2-(phenylmethoxycarbonylamino)ethylamino]propan-2-yl]azanium chloride is sourced from PubChem (CID 10788093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).