[2-(diaminomethylidenecarbamoyl)-1-methylindol-5-yl] hydrogen sulfate

C11H12N4O5S — CID 22720030

IUPAC[2-(diaminomethylidenecarbamoyl)-1-methylindol-5-yl] hydrogen sulfate
SMILESCn1c(C(=O)N=C(N)N)cc2cc(OS(=O)(=O)O)ccc21
InChIInChI=1S/C11H12N4O5S/c1-15-8-3-2-7(20-21(17,18)19)4-6(8)5-9(15)10(16)14-11(12)13/h2-5H,1H3,(H,17,18,19)(H4,12,13,14,16)
InChIKeyFPZIAYASTZEIMH-UHFFFAOYSA-N
MW312.31 g/mol
LogP-0.23
Rot. Bonds3

About [2-(diaminomethylidenecarbamoyl)-1-methylindol-5-yl] hydrogen sulfate

[2-(diaminomethylidenecarbamoyl)-1-methylindol-5-yl] hydrogen sulfate (PubChem CID 22720030) has the molecular formula C11H12N4O5S and a molecular weight of 312.31 g/mol. Its IUPAC name is [2-(diaminomethylidenecarbamoyl)-1-methylindol-5-yl] hydrogen sulfate.

Molecular Properties

Compound Name[2-(diaminomethylidenecarbamoyl)-1-methylindol-5-yl] hydrogen sulfate
PubChem CID22720030
Molecular FormulaC11H12N4O5S
Molecular Weight312.31 g/mol
Exact Mass312.05
IUPAC Name[2-(diaminomethylidenecarbamoyl)-1-methylindol-5-yl] hydrogen sulfate
SMILESCn1c(C(=O)N=C(N)N)cc2cc(OS(=O)(=O)O)ccc21
InChIInChI=1S/C11H12N4O5S/c1-15-8-3-2-7(20-21(17,18)19)4-6(8)5-9(15)10(16)14-11(12)13/h2-5H,1H3,(H,17,18,19)(H4,12,13,14,16)
InChIKeyFPZIAYASTZEIMH-UHFFFAOYSA-N
XLogP-0.23
TPSA150.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.31
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(diaminomethylidenecarbamoyl)-1-methylindol-5-yl] hydrogen sulfate?
The IUPAC name of [2-(diaminomethylidenecarbamoyl)-1-methylindol-5-yl] hydrogen sulfate (CID 22720030) is [2-(diaminomethylidenecarbamoyl)-1-methylindol-5-yl] hydrogen sulfate.
What is the SMILES notation for [2-(diaminomethylidenecarbamoyl)-1-methylindol-5-yl] hydrogen sulfate?
The canonical SMILES for [2-(diaminomethylidenecarbamoyl)-1-methylindol-5-yl] hydrogen sulfate is Cn1c(C(=O)N=C(N)N)cc2cc(OS(=O)(=O)O)ccc21.
What is the InChIKey of [2-(diaminomethylidenecarbamoyl)-1-methylindol-5-yl] hydrogen sulfate?
The InChIKey is FPZIAYASTZEIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O5S/c1-15-8-3-2-7(20-21(17,18)19)4-6(8)5-9(15)10(16)14-11(12)13/h2-5H,1H3,(H,17,18,19)(H4,12,13,14,16).
What are the key properties of [2-(diaminomethylidenecarbamoyl)-1-methylindol-5-yl] hydrogen sulfate?
[2-(diaminomethylidenecarbamoyl)-1-methylindol-5-yl] hydrogen sulfate has a molecular weight of 312.31 g/mol, XLogP of -0.23, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(diaminomethylidenecarbamoyl)-1-methylindol-5-yl] hydrogen sulfate is sourced from PubChem (CID 22720030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).