2-[1-[(E)-1-amino-2-[amino(2-hydroxyethyl)amino]ethenyl]-6,7-dichloro-3-(1H-pyrazol-2-ium-4-yl)indol-4-yl]oxyacetonitrile

C17H18Cl2N7O2+ — CID 170609913

IUPAC2-[1-[(E)-1-amino-2-[amino(2-hydroxyethyl)amino]ethenyl]-6,7-dichloro-3-(1H-pyrazol-2-ium-4-yl)indol-4-yl]oxyacetonitrile
SMILESN#CCOc1cc(Cl)c(Cl)c2c1c(-c1c[nH][nH+]c1)cn2/C(N)=C/N(N)CCO
InChIInChI=1S/C17H17Cl2N7O2/c18-12-5-13(28-4-1-20)15-11(10-6-23-24-7-10)8-26(17(15)16(12)19)14(21)9-25(22)2-3-27/h5-9,27H,2-4,21-22H2,(H,23,24)/p+1/b14-9+
InChIKeyHMBBWMFUFPTKRH-NTEUORMPSA-O
MW423.28 g/mol
LogP1.54
Rot. Bonds7

About 2-[1-[(E)-1-amino-2-[amino(2-hydroxyethyl)amino]ethenyl]-6,7-dichloro-3-(1H-pyrazol-2-ium-4-yl)indol-4-yl]oxyacetonitrile

2-[1-[(E)-1-amino-2-[amino(2-hydroxyethyl)amino]ethenyl]-6,7-dichloro-3-(1H-pyrazol-2-ium-4-yl)indol-4-yl]oxyacetonitrile (PubChem CID 170609913) has the molecular formula C17H18Cl2N7O2+ and a molecular weight of 423.28 g/mol. Its IUPAC name is 2-[1-[(E)-1-amino-2-[amino(2-hydroxyethyl)amino]ethenyl]-6,7-dichloro-3-(1H-pyrazol-2-ium-4-yl)indol-4-yl]oxyacetonitrile.

Molecular Properties

Compound Name2-[1-[(E)-1-amino-2-[amino(2-hydroxyethyl)amino]ethenyl]-6,7-dichloro-3-(1H-pyrazol-2-ium-4-yl)indol-4-yl]oxyacetonitrile
PubChem CID170609913
Molecular FormulaC17H18Cl2N7O2+
Molecular Weight423.28 g/mol
Exact Mass422.09
IUPAC Name2-[1-[(E)-1-amino-2-[amino(2-hydroxyethyl)amino]ethenyl]-6,7-dichloro-3-(1H-pyrazol-2-ium-4-yl)indol-4-yl]oxyacetonitrile
SMILESN#CCOc1cc(Cl)c(Cl)c2c1c(-c1c[nH][nH+]c1)cn2/C(N)=C/N(N)CCO
InChIInChI=1S/C17H17Cl2N7O2/c18-12-5-13(28-4-1-20)15-11(10-6-23-24-7-10)8-26(17(15)16(12)19)14(21)9-25(22)2-3-27/h5-9,27H,2-4,21-22H2,(H,23,24)/p+1/b14-9+
InChIKeyHMBBWMFUFPTKRH-NTEUORMPSA-O
XLogP1.54
TPSA143.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.28
LogP ≤ 51.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

US20230391786, Example 70
CID 170426739
US20230391786, Example 183
CID 170426826
US20230391786, Example 126
CID 170426882
US20230391786, Example 184
CID 170426899
US20230391786, Example 100
CID 170426615
US20230391786, Example 348
CID 170426666
US20230391786, Example 207
CID 170426667
US20230391786, Example 113
CID 170426668
US20230391786, Example 202
CID 170426677
US20230391786, Example 340
CID 170426724
US20230391786, Example 338
CID 170426775
US20230391786, Example 288
CID 170426842

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(E)-1-amino-2-[amino(2-hydroxyethyl)amino]ethenyl]-6,7-dichloro-3-(1H-pyrazol-2-ium-4-yl)indol-4-yl]oxyacetonitrile?
The IUPAC name of 2-[1-[(E)-1-amino-2-[amino(2-hydroxyethyl)amino]ethenyl]-6,7-dichloro-3-(1H-pyrazol-2-ium-4-yl)indol-4-yl]oxyacetonitrile (CID 170609913) is 2-[1-[(E)-1-amino-2-[amino(2-hydroxyethyl)amino]ethenyl]-6,7-dichloro-3-(1H-pyrazol-2-ium-4-yl)indol-4-yl]oxyacetonitrile.
What is the SMILES notation for 2-[1-[(E)-1-amino-2-[amino(2-hydroxyethyl)amino]ethenyl]-6,7-dichloro-3-(1H-pyrazol-2-ium-4-yl)indol-4-yl]oxyacetonitrile?
The canonical SMILES for 2-[1-[(E)-1-amino-2-[amino(2-hydroxyethyl)amino]ethenyl]-6,7-dichloro-3-(1H-pyrazol-2-ium-4-yl)indol-4-yl]oxyacetonitrile is N#CCOc1cc(Cl)c(Cl)c2c1c(-c1c[nH][nH+]c1)cn2/C(N)=C/N(N)CCO.
What is the InChIKey of 2-[1-[(E)-1-amino-2-[amino(2-hydroxyethyl)amino]ethenyl]-6,7-dichloro-3-(1H-pyrazol-2-ium-4-yl)indol-4-yl]oxyacetonitrile?
The InChIKey is HMBBWMFUFPTKRH-NTEUORMPSA-O. The full InChI is InChI=1S/C17H17Cl2N7O2/c18-12-5-13(28-4-1-20)15-11(10-6-23-24-7-10)8-26(17(15)16(12)19)14(21)9-25(22)2-3-27/h5-9,27H,2-4,21-22H2,(H,23,24)/p+1/b14-9+.
What are the key properties of 2-[1-[(E)-1-amino-2-[amino(2-hydroxyethyl)amino]ethenyl]-6,7-dichloro-3-(1H-pyrazol-2-ium-4-yl)indol-4-yl]oxyacetonitrile?
2-[1-[(E)-1-amino-2-[amino(2-hydroxyethyl)amino]ethenyl]-6,7-dichloro-3-(1H-pyrazol-2-ium-4-yl)indol-4-yl]oxyacetonitrile has a molecular weight of 423.28 g/mol, XLogP of 1.54, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(E)-1-amino-2-[amino(2-hydroxyethyl)amino]ethenyl]-6,7-dichloro-3-(1H-pyrazol-2-ium-4-yl)indol-4-yl]oxyacetonitrile is sourced from PubChem (CID 170609913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).