3-[4-chloro-2-(diaminomethylidenecarbamoyl)indol-1-yl]propane-1-sulfonic acid;hydrate

C13H17ClN4O5S — CID 11516363

IUPAC3-[4-chloro-2-(diaminomethylidenecarbamoyl)indol-1-yl]propane-1-sulfonic acid;hydrate
SMILESNC(N)=NC(=O)c1cc2c(Cl)cccc2n1CCCS(=O)(=O)O.O
InChIInChI=1S/C13H15ClN4O4S.H2O/c14-9-3-1-4-10-8(9)7-11(12(19)17-13(15)16)18(10)5-2-6-23(20,21)22;/h1,3-4,7H,2,5-6H2,(H,20,21,22)(H4,15,16,17,19);1H2
InChIKeyCCFPZKBELYDWNY-UHFFFAOYSA-N
MW376.82 g/mol
LogP0.16
Rot. Bonds5

About 3-[4-chloro-2-(diaminomethylidenecarbamoyl)indol-1-yl]propane-1-sulfonic acid;hydrate

3-[4-chloro-2-(diaminomethylidenecarbamoyl)indol-1-yl]propane-1-sulfonic acid;hydrate (PubChem CID 11516363) has the molecular formula C13H17ClN4O5S and a molecular weight of 376.82 g/mol. Its IUPAC name is 3-[4-chloro-2-(diaminomethylidenecarbamoyl)indol-1-yl]propane-1-sulfonic acid;hydrate.

Molecular Properties

Compound Name3-[4-chloro-2-(diaminomethylidenecarbamoyl)indol-1-yl]propane-1-sulfonic acid;hydrate
PubChem CID11516363
Molecular FormulaC13H17ClN4O5S
Molecular Weight376.82 g/mol
Exact Mass376.06
IUPAC Name3-[4-chloro-2-(diaminomethylidenecarbamoyl)indol-1-yl]propane-1-sulfonic acid;hydrate
SMILESNC(N)=NC(=O)c1cc2c(Cl)cccc2n1CCCS(=O)(=O)O.O
InChIInChI=1S/C13H15ClN4O4S.H2O/c14-9-3-1-4-10-8(9)7-11(12(19)17-13(15)16)18(10)5-2-6-23(20,21)22;/h1,3-4,7H,2,5-6H2,(H,20,21,22)(H4,15,16,17,19);1H2
InChIKeyCCFPZKBELYDWNY-UHFFFAOYSA-N
XLogP0.16
TPSA172.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.82
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 3-[4-chloro-2-(diaminomethylidenecarbamoyl)indol-1-yl]propane-1-sulfonic acid;hydrate?
The IUPAC name of 3-[4-chloro-2-(diaminomethylidenecarbamoyl)indol-1-yl]propane-1-sulfonic acid;hydrate (CID 11516363) is 3-[4-chloro-2-(diaminomethylidenecarbamoyl)indol-1-yl]propane-1-sulfonic acid;hydrate.
What is the SMILES notation for 3-[4-chloro-2-(diaminomethylidenecarbamoyl)indol-1-yl]propane-1-sulfonic acid;hydrate?
The canonical SMILES for 3-[4-chloro-2-(diaminomethylidenecarbamoyl)indol-1-yl]propane-1-sulfonic acid;hydrate is NC(N)=NC(=O)c1cc2c(Cl)cccc2n1CCCS(=O)(=O)O.O.
What is the InChIKey of 3-[4-chloro-2-(diaminomethylidenecarbamoyl)indol-1-yl]propane-1-sulfonic acid;hydrate?
The InChIKey is CCFPZKBELYDWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O4S.H2O/c14-9-3-1-4-10-8(9)7-11(12(19)17-13(15)16)18(10)5-2-6-23(20,21)22;/h1,3-4,7H,2,5-6H2,(H,20,21,22)(H4,15,16,17,19);1H2.
What are the key properties of 3-[4-chloro-2-(diaminomethylidenecarbamoyl)indol-1-yl]propane-1-sulfonic acid;hydrate?
3-[4-chloro-2-(diaminomethylidenecarbamoyl)indol-1-yl]propane-1-sulfonic acid;hydrate has a molecular weight of 376.82 g/mol, XLogP of 0.16, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-2-(diaminomethylidenecarbamoyl)indol-1-yl]propane-1-sulfonic acid;hydrate is sourced from PubChem (CID 11516363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).