[3-[(Z)-1-cyano-2-pyridin-3-ylethenyl]-1H-indol-5-yl] hydrogen sulfate

C16H11N3O4S — CID 171787551

IUPAC[3-[(Z)-1-cyano-2-pyridin-3-ylethenyl]-1H-indol-5-yl] hydrogen sulfate
SMILESN#C/C(=C\c1cccnc1)c1c[nH]c2ccc(OS(=O)(=O)O)cc12
InChIInChI=1S/C16H11N3O4S/c17-8-12(6-11-2-1-5-18-9-11)15-10-19-16-4-3-13(7-14(15)16)23-24(20,21)22/h1-7,9-10,19H,(H,20,21,22)/b12-6+
InChIKeyPXVARFAVQYMADY-WUXMJOGZSA-N
MW341.35 g/mol
LogP2.81
Rot. Bonds4

About [3-[(Z)-1-cyano-2-pyridin-3-ylethenyl]-1H-indol-5-yl] hydrogen sulfate

[3-[(Z)-1-cyano-2-pyridin-3-ylethenyl]-1H-indol-5-yl] hydrogen sulfate (PubChem CID 171787551) has the molecular formula C16H11N3O4S and a molecular weight of 341.35 g/mol. Its IUPAC name is [3-[(Z)-1-cyano-2-pyridin-3-ylethenyl]-1H-indol-5-yl] hydrogen sulfate.

Molecular Properties

Compound Name[3-[(Z)-1-cyano-2-pyridin-3-ylethenyl]-1H-indol-5-yl] hydrogen sulfate
PubChem CID171787551
Molecular FormulaC16H11N3O4S
Molecular Weight341.35 g/mol
Exact Mass341.05
IUPAC Name[3-[(Z)-1-cyano-2-pyridin-3-ylethenyl]-1H-indol-5-yl] hydrogen sulfate
SMILESN#C/C(=C\c1cccnc1)c1c[nH]c2ccc(OS(=O)(=O)O)cc12
InChIInChI=1S/C16H11N3O4S/c17-8-12(6-11-2-1-5-18-9-11)15-10-19-16-4-3-13(7-14(15)16)23-24(20,21)22/h1-7,9-10,19H,(H,20,21,22)/b12-6+
InChIKeyPXVARFAVQYMADY-WUXMJOGZSA-N
XLogP2.81
TPSA116.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[(Z)-1-cyano-2-pyridin-3-ylethenyl]-1H-indol-5-yl] hydrogen sulfate?
The IUPAC name of [3-[(Z)-1-cyano-2-pyridin-3-ylethenyl]-1H-indol-5-yl] hydrogen sulfate (CID 171787551) is [3-[(Z)-1-cyano-2-pyridin-3-ylethenyl]-1H-indol-5-yl] hydrogen sulfate.
What is the SMILES notation for [3-[(Z)-1-cyano-2-pyridin-3-ylethenyl]-1H-indol-5-yl] hydrogen sulfate?
The canonical SMILES for [3-[(Z)-1-cyano-2-pyridin-3-ylethenyl]-1H-indol-5-yl] hydrogen sulfate is N#C/C(=C\c1cccnc1)c1c[nH]c2ccc(OS(=O)(=O)O)cc12.
What is the InChIKey of [3-[(Z)-1-cyano-2-pyridin-3-ylethenyl]-1H-indol-5-yl] hydrogen sulfate?
The InChIKey is PXVARFAVQYMADY-WUXMJOGZSA-N. The full InChI is InChI=1S/C16H11N3O4S/c17-8-12(6-11-2-1-5-18-9-11)15-10-19-16-4-3-13(7-14(15)16)23-24(20,21)22/h1-7,9-10,19H,(H,20,21,22)/b12-6+.
What are the key properties of [3-[(Z)-1-cyano-2-pyridin-3-ylethenyl]-1H-indol-5-yl] hydrogen sulfate?
[3-[(Z)-1-cyano-2-pyridin-3-ylethenyl]-1H-indol-5-yl] hydrogen sulfate has a molecular weight of 341.35 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(Z)-1-cyano-2-pyridin-3-ylethenyl]-1H-indol-5-yl] hydrogen sulfate is sourced from PubChem (CID 171787551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).