3-[2-[bis(azanyl)methylidenecarbamoyl]-4-chloranyl-indol-1-yl]propane-1-sulfonic acid hydrate

Systemtic Name: 3-[2-[bis(azanyl)methylidenecarbamoyl]-4-chloranyl-indol-1-yl]propane-1-sulfonic acid hydrate Openeye Name: 3-[4-chloro-2-(diaminomethylenecarbamoyl)indol-1-yl]propane-1-sulfonic acid hydrate CAS Name: 3-[4-chloro-2-[(diaminomethylideneamino)-oxomethyl]-1-indolyl]-1-propanesulfonic acid hydrate IUPAC Name: 3-[4-chloro-2-(diaminomethylidenecarbamoyl)indol-1-yl]propane-1-sulfonic acid hydrate Traditional Name: 3-[4-chloro-2-(diaminomethylenecarbamoyl)indol-1-yl]propane-1-sulfonic acid hydrate Formula: C13H17ClN4O5S MolecularWeight: 376.81588

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC2=C(C=C(N2CCCS(=O)(=O)O)C(=O)N=C(N)N)C(=C1)Cl.O

Isomeric SMILES

C1=CC2=C(C=C(N2CCCS(=O)(=O)O)C(=O)N=C(N)N)C(=C1)Cl.O

InChI

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