3-[2-(diaminomethylidenecarbamoyl)-1,4-dimethylindol-6-yl]oxypropane-1-sulfonic acid

C15H20N4O5S — CID 22720034

IUPAC3-[2-(diaminomethylidenecarbamoyl)-1,4-dimethylindol-6-yl]oxypropane-1-sulfonic acid
SMILESCc1cc(OCCCS(=O)(=O)O)cc2c1cc(C(=O)N=C(N)N)n2C
InChIInChI=1S/C15H20N4O5S/c1-9-6-10(24-4-3-5-25(21,22)23)7-12-11(9)8-13(19(12)2)14(20)18-15(16)17/h6-8H,3-5H2,1-2H3,(H,21,22,23)(H4,16,17,18,20)
InChIKeyWGAHAQROHQOWHM-UHFFFAOYSA-N
MW368.42 g/mol
LogP0.56
Rot. Bonds6

About 3-[2-(diaminomethylidenecarbamoyl)-1,4-dimethylindol-6-yl]oxypropane-1-sulfonic acid

3-[2-(diaminomethylidenecarbamoyl)-1,4-dimethylindol-6-yl]oxypropane-1-sulfonic acid (PubChem CID 22720034) has the molecular formula C15H20N4O5S and a molecular weight of 368.42 g/mol. Its IUPAC name is 3-[2-(diaminomethylidenecarbamoyl)-1,4-dimethylindol-6-yl]oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name3-[2-(diaminomethylidenecarbamoyl)-1,4-dimethylindol-6-yl]oxypropane-1-sulfonic acid
PubChem CID22720034
Molecular FormulaC15H20N4O5S
Molecular Weight368.42 g/mol
Exact Mass368.12
IUPAC Name3-[2-(diaminomethylidenecarbamoyl)-1,4-dimethylindol-6-yl]oxypropane-1-sulfonic acid
SMILESCc1cc(OCCCS(=O)(=O)O)cc2c1cc(C(=O)N=C(N)N)n2C
InChIInChI=1S/C15H20N4O5S/c1-9-6-10(24-4-3-5-25(21,22)23)7-12-11(9)8-13(19(12)2)14(20)18-15(16)17/h6-8H,3-5H2,1-2H3,(H,21,22,23)(H4,16,17,18,20)
InChIKeyWGAHAQROHQOWHM-UHFFFAOYSA-N
XLogP0.56
TPSA150.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-(diaminomethylidenecarbamoyl)-1,4-dimethylindol-6-yl]oxypropane-1-sulfonic acid?
The IUPAC name of 3-[2-(diaminomethylidenecarbamoyl)-1,4-dimethylindol-6-yl]oxypropane-1-sulfonic acid (CID 22720034) is 3-[2-(diaminomethylidenecarbamoyl)-1,4-dimethylindol-6-yl]oxypropane-1-sulfonic acid.
What is the SMILES notation for 3-[2-(diaminomethylidenecarbamoyl)-1,4-dimethylindol-6-yl]oxypropane-1-sulfonic acid?
The canonical SMILES for 3-[2-(diaminomethylidenecarbamoyl)-1,4-dimethylindol-6-yl]oxypropane-1-sulfonic acid is Cc1cc(OCCCS(=O)(=O)O)cc2c1cc(C(=O)N=C(N)N)n2C.
What is the InChIKey of 3-[2-(diaminomethylidenecarbamoyl)-1,4-dimethylindol-6-yl]oxypropane-1-sulfonic acid?
The InChIKey is WGAHAQROHQOWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O5S/c1-9-6-10(24-4-3-5-25(21,22)23)7-12-11(9)8-13(19(12)2)14(20)18-15(16)17/h6-8H,3-5H2,1-2H3,(H,21,22,23)(H4,16,17,18,20).
What are the key properties of 3-[2-(diaminomethylidenecarbamoyl)-1,4-dimethylindol-6-yl]oxypropane-1-sulfonic acid?
3-[2-(diaminomethylidenecarbamoyl)-1,4-dimethylindol-6-yl]oxypropane-1-sulfonic acid has a molecular weight of 368.42 g/mol, XLogP of 0.56, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(diaminomethylidenecarbamoyl)-1,4-dimethylindol-6-yl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 22720034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).