(Z)-1-hydroxy-1-[(2-methylpropan-2-yl)oxy]-3-[methyl-(1-prop-2-enylindole-2-carbonyl)amino]-3-oxoprop-1-ene-2-diazonium

C20H23N4O4+ — CID 11058051

IUPAC(Z)-1-hydroxy-1-[(2-methylpropan-2-yl)oxy]-3-[methyl-(1-prop-2-enylindole-2-carbonyl)amino]-3-oxoprop-1-ene-2-diazonium
SMILESC=CCn1c(C(=O)N(C)C(=O)/C([N+]#N)=C(\O)OC(C)(C)C)cc2ccccc21
InChIInChI=1S/C20H22N4O4/c1-6-11-24-14-10-8-7-9-13(14)12-15(24)17(25)23(5)18(26)16(22-21)19(27)28-20(2,3)4/h6-10,12H,1,11H2,2-5H3/p+1
InChIKeyWLJQJQDVLCWLJK-UHFFFAOYSA-O
MW383.43 g/mol
LogP3.82
Rot. Bonds5

About (Z)-1-hydroxy-1-[(2-methylpropan-2-yl)oxy]-3-[methyl-(1-prop-2-enylindole-2-carbonyl)amino]-3-oxoprop-1-ene-2-diazonium

(Z)-1-hydroxy-1-[(2-methylpropan-2-yl)oxy]-3-[methyl-(1-prop-2-enylindole-2-carbonyl)amino]-3-oxoprop-1-ene-2-diazonium (PubChem CID 11058051) has the molecular formula C20H23N4O4+ and a molecular weight of 383.43 g/mol. Its IUPAC name is (Z)-1-hydroxy-1-[(2-methylpropan-2-yl)oxy]-3-[methyl-(1-prop-2-enylindole-2-carbonyl)amino]-3-oxoprop-1-ene-2-diazonium.

Molecular Properties

Compound Name(Z)-1-hydroxy-1-[(2-methylpropan-2-yl)oxy]-3-[methyl-(1-prop-2-enylindole-2-carbonyl)amino]-3-oxoprop-1-ene-2-diazonium
PubChem CID11058051
Molecular FormulaC20H23N4O4+
Molecular Weight383.43 g/mol
Exact Mass383.17
IUPAC Name(Z)-1-hydroxy-1-[(2-methylpropan-2-yl)oxy]-3-[methyl-(1-prop-2-enylindole-2-carbonyl)amino]-3-oxoprop-1-ene-2-diazonium
SMILESC=CCn1c(C(=O)N(C)C(=O)/C([N+]#N)=C(\O)OC(C)(C)C)cc2ccccc21
InChIInChI=1S/C20H22N4O4/c1-6-11-24-14-10-8-7-9-13(14)12-15(24)17(25)23(5)18(26)16(22-21)19(27)28-20(2,3)4/h6-10,12H,1,11H2,2-5H3/p+1
InChIKeyWLJQJQDVLCWLJK-UHFFFAOYSA-O
XLogP3.82
TPSA99.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-hydroxy-1-[(2-methylpropan-2-yl)oxy]-3-[methyl-(1-prop-2-enylindole-2-carbonyl)amino]-3-oxoprop-1-ene-2-diazonium?
The IUPAC name of (Z)-1-hydroxy-1-[(2-methylpropan-2-yl)oxy]-3-[methyl-(1-prop-2-enylindole-2-carbonyl)amino]-3-oxoprop-1-ene-2-diazonium (CID 11058051) is (Z)-1-hydroxy-1-[(2-methylpropan-2-yl)oxy]-3-[methyl-(1-prop-2-enylindole-2-carbonyl)amino]-3-oxoprop-1-ene-2-diazonium.
What is the SMILES notation for (Z)-1-hydroxy-1-[(2-methylpropan-2-yl)oxy]-3-[methyl-(1-prop-2-enylindole-2-carbonyl)amino]-3-oxoprop-1-ene-2-diazonium?
The canonical SMILES for (Z)-1-hydroxy-1-[(2-methylpropan-2-yl)oxy]-3-[methyl-(1-prop-2-enylindole-2-carbonyl)amino]-3-oxoprop-1-ene-2-diazonium is C=CCn1c(C(=O)N(C)C(=O)/C([N+]#N)=C(\O)OC(C)(C)C)cc2ccccc21.
What is the InChIKey of (Z)-1-hydroxy-1-[(2-methylpropan-2-yl)oxy]-3-[methyl-(1-prop-2-enylindole-2-carbonyl)amino]-3-oxoprop-1-ene-2-diazonium?
The InChIKey is WLJQJQDVLCWLJK-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H22N4O4/c1-6-11-24-14-10-8-7-9-13(14)12-15(24)17(25)23(5)18(26)16(22-21)19(27)28-20(2,3)4/h6-10,12H,1,11H2,2-5H3/p+1.
What are the key properties of (Z)-1-hydroxy-1-[(2-methylpropan-2-yl)oxy]-3-[methyl-(1-prop-2-enylindole-2-carbonyl)amino]-3-oxoprop-1-ene-2-diazonium?
(Z)-1-hydroxy-1-[(2-methylpropan-2-yl)oxy]-3-[methyl-(1-prop-2-enylindole-2-carbonyl)amino]-3-oxoprop-1-ene-2-diazonium has a molecular weight of 383.43 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-hydroxy-1-[(2-methylpropan-2-yl)oxy]-3-[methyl-(1-prop-2-enylindole-2-carbonyl)amino]-3-oxoprop-1-ene-2-diazonium is sourced from PubChem (CID 11058051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).