tert-butyl-[(2R)-2-hydroxy-3-[[3-[2-oxo-2-(2-propan-2-ylidenehydrazinyl)ethyl]-1H-indol-4-yl]oxy]propyl]azanium

C20H31N4O3+ — CID 7125287

IUPACtert-butyl-[(2R)-2-hydroxy-3-[[3-[2-oxo-2-(2-propan-2-ylidenehydrazinyl)ethyl]-1H-indol-4-yl]oxy]propyl]azanium
SMILESCC(C)=NNC(=O)Cc1c[nH]c2cccc(OC[C@H](O)C[NH2+]C(C)(C)C)c12
InChIInChI=1S/C20H30N4O3/c1-13(2)23-24-18(26)9-14-10-21-16-7-6-8-17(19(14)16)27-12-15(25)11-22-20(3,4)5/h6-8,10,15,21-22,25H,9,11-12H2,1-5H3,(H,24,26)/p+1/t15-/m1/s1
InChIKeyISSNVTYNIXRNQJ-OAHLLOKOSA-O
MW375.49 g/mol
LogP1.32
Rot. Bonds8

About tert-butyl-[(2R)-2-hydroxy-3-[[3-[2-oxo-2-(2-propan-2-ylidenehydrazinyl)ethyl]-1H-indol-4-yl]oxy]propyl]azanium

tert-butyl-[(2R)-2-hydroxy-3-[[3-[2-oxo-2-(2-propan-2-ylidenehydrazinyl)ethyl]-1H-indol-4-yl]oxy]propyl]azanium (PubChem CID 7125287) has the molecular formula C20H31N4O3+ and a molecular weight of 375.49 g/mol. Its IUPAC name is tert-butyl-[(2R)-2-hydroxy-3-[[3-[2-oxo-2-(2-propan-2-ylidenehydrazinyl)ethyl]-1H-indol-4-yl]oxy]propyl]azanium.

Molecular Properties

Compound Nametert-butyl-[(2R)-2-hydroxy-3-[[3-[2-oxo-2-(2-propan-2-ylidenehydrazinyl)ethyl]-1H-indol-4-yl]oxy]propyl]azanium
PubChem CID7125287
Molecular FormulaC20H31N4O3+
Molecular Weight375.49 g/mol
Exact Mass375.24
IUPAC Nametert-butyl-[(2R)-2-hydroxy-3-[[3-[2-oxo-2-(2-propan-2-ylidenehydrazinyl)ethyl]-1H-indol-4-yl]oxy]propyl]azanium
SMILESCC(C)=NNC(=O)Cc1c[nH]c2cccc(OC[C@H](O)C[NH2+]C(C)(C)C)c12
InChIInChI=1S/C20H30N4O3/c1-13(2)23-24-18(26)9-14-10-21-16-7-6-8-17(19(14)16)27-12-15(25)11-22-20(3,4)5/h6-8,10,15,21-22,25H,9,11-12H2,1-5H3,(H,24,26)/p+1/t15-/m1/s1
InChIKeyISSNVTYNIXRNQJ-OAHLLOKOSA-O
XLogP1.32
TPSA103.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 51.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[3-[[3-(2-amino-2-oxoethyl)-1H-indol-4-yl]oxy]-2-hydroxypropyl]-tert-butylazanium chloride
CID 44661820
tert-butyl-[(2S)-2-hydroxy-3-[2-[2-(methylamino)-2-oxoethoxy]phenoxy]propyl]azanium
CID 86308572
2-[5-[3-(tert-butylamino)-2-hydroxypropoxy]-1H-indol-3-yl]-N-(propan-2-ylideneamino)acetamide
CID 56695967
tert-butyl-[(2R)-2-hydroxy-3-[(2-methyl-1H-indol-4-yl)oxy]propyl]azanium
CID 7085884
tert-butyl-[(2R)-3-(2,3-dimethylphenoxy)-2-hydroxypropyl]azanium
CID 25271750
2-(4-ethoxy-1H-indol-3-yl)-N-[(2S)-2-hydroxypent-4-ynyl]acetamide
CID 125419727
2-(4-ethoxy-1H-indol-3-yl)acetic acid
CID 45094545
methyl 2-[4-[(2R)-3-[tert-butyl-[(4-nitrophenyl)methyl]amino]-2-hydroxypropoxy]-1H-indol-3-yl]acetate
CID 1422957
N-(1-hydroxypropan-2-yl)-2-(4-methoxy-1H-indol-3-yl)acetamide
CID 110005911
2-[[2-(4-methoxy-1H-indol-3-yl)acetyl]amino]propanoic acid
CID 120523694
N-[(2S)-3-(dimethylamino)-2-methylpropyl]-2-(4-ethoxy-1H-indol-3-yl)acetamide
CID 125143497
N-(1-hydroxybutan-2-yl)-2-(4-methoxy-1H-indol-3-yl)acetamide
CID 110005854

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2R)-2-hydroxy-3-[[3-[2-oxo-2-(2-propan-2-ylidenehydrazinyl)ethyl]-1H-indol-4-yl]oxy]propyl]azanium?
The IUPAC name of tert-butyl-[(2R)-2-hydroxy-3-[[3-[2-oxo-2-(2-propan-2-ylidenehydrazinyl)ethyl]-1H-indol-4-yl]oxy]propyl]azanium (CID 7125287) is tert-butyl-[(2R)-2-hydroxy-3-[[3-[2-oxo-2-(2-propan-2-ylidenehydrazinyl)ethyl]-1H-indol-4-yl]oxy]propyl]azanium.
What is the SMILES notation for tert-butyl-[(2R)-2-hydroxy-3-[[3-[2-oxo-2-(2-propan-2-ylidenehydrazinyl)ethyl]-1H-indol-4-yl]oxy]propyl]azanium?
The canonical SMILES for tert-butyl-[(2R)-2-hydroxy-3-[[3-[2-oxo-2-(2-propan-2-ylidenehydrazinyl)ethyl]-1H-indol-4-yl]oxy]propyl]azanium is CC(C)=NNC(=O)Cc1c[nH]c2cccc(OC[C@H](O)C[NH2+]C(C)(C)C)c12.
What is the InChIKey of tert-butyl-[(2R)-2-hydroxy-3-[[3-[2-oxo-2-(2-propan-2-ylidenehydrazinyl)ethyl]-1H-indol-4-yl]oxy]propyl]azanium?
The InChIKey is ISSNVTYNIXRNQJ-OAHLLOKOSA-O. The full InChI is InChI=1S/C20H30N4O3/c1-13(2)23-24-18(26)9-14-10-21-16-7-6-8-17(19(14)16)27-12-15(25)11-22-20(3,4)5/h6-8,10,15,21-22,25H,9,11-12H2,1-5H3,(H,24,26)/p+1/t15-/m1/s1.
What are the key properties of tert-butyl-[(2R)-2-hydroxy-3-[[3-[2-oxo-2-(2-propan-2-ylidenehydrazinyl)ethyl]-1H-indol-4-yl]oxy]propyl]azanium?
tert-butyl-[(2R)-2-hydroxy-3-[[3-[2-oxo-2-(2-propan-2-ylidenehydrazinyl)ethyl]-1H-indol-4-yl]oxy]propyl]azanium has a molecular weight of 375.49 g/mol, XLogP of 1.32, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2R)-2-hydroxy-3-[[3-[2-oxo-2-(2-propan-2-ylidenehydrazinyl)ethyl]-1H-indol-4-yl]oxy]propyl]azanium is sourced from PubChem (CID 7125287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).