5,7-dichloro-N-(diaminomethylidene)-1,3-dimethylindole-2-carboxamide;hydrochloride

C12H13Cl3N4O — CID 22097822

IUPAC5,7-dichloro-N-(diaminomethylidene)-1,3-dimethylindole-2-carboxamide;hydrochloride
SMILESCc1c(C(=O)N=C(N)N)n(C)c2c(Cl)cc(Cl)cc12.Cl
InChIInChI=1S/C12H12Cl2N4O.ClH/c1-5-7-3-6(13)4-8(14)10(7)18(2)9(5)11(19)17-12(15)16;/h3-4H,1-2H3,(H4,15,16,17,19);1H
InChIKeyLCTOXXGFXWWNAR-UHFFFAOYSA-N
MW335.62 g/mol
LogP2.63
Rot. Bonds1

About 5,7-dichloro-N-(diaminomethylidene)-1,3-dimethylindole-2-carboxamide;hydrochloride

5,7-dichloro-N-(diaminomethylidene)-1,3-dimethylindole-2-carboxamide;hydrochloride (PubChem CID 22097822) has the molecular formula C12H13Cl3N4O and a molecular weight of 335.62 g/mol. Its IUPAC name is 5,7-dichloro-N-(diaminomethylidene)-1,3-dimethylindole-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name5,7-dichloro-N-(diaminomethylidene)-1,3-dimethylindole-2-carboxamide;hydrochloride
PubChem CID22097822
Molecular FormulaC12H13Cl3N4O
Molecular Weight335.62 g/mol
Exact Mass334.02
IUPAC Name5,7-dichloro-N-(diaminomethylidene)-1,3-dimethylindole-2-carboxamide;hydrochloride
SMILESCc1c(C(=O)N=C(N)N)n(C)c2c(Cl)cc(Cl)cc12.Cl
InChIInChI=1S/C12H12Cl2N4O.ClH/c1-5-7-3-6(13)4-8(14)10(7)18(2)9(5)11(19)17-12(15)16;/h3-4H,1-2H3,(H4,15,16,17,19);1H
InChIKeyLCTOXXGFXWWNAR-UHFFFAOYSA-N
XLogP2.63
TPSA86.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.62
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,7-dichloro-N-(diaminomethylidene)-1,3-dimethylindole-2-carboxamide;hydrochloride?
The IUPAC name of 5,7-dichloro-N-(diaminomethylidene)-1,3-dimethylindole-2-carboxamide;hydrochloride (CID 22097822) is 5,7-dichloro-N-(diaminomethylidene)-1,3-dimethylindole-2-carboxamide;hydrochloride.
What is the SMILES notation for 5,7-dichloro-N-(diaminomethylidene)-1,3-dimethylindole-2-carboxamide;hydrochloride?
The canonical SMILES for 5,7-dichloro-N-(diaminomethylidene)-1,3-dimethylindole-2-carboxamide;hydrochloride is Cc1c(C(=O)N=C(N)N)n(C)c2c(Cl)cc(Cl)cc12.Cl.
What is the InChIKey of 5,7-dichloro-N-(diaminomethylidene)-1,3-dimethylindole-2-carboxamide;hydrochloride?
The InChIKey is LCTOXXGFXWWNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N4O.ClH/c1-5-7-3-6(13)4-8(14)10(7)18(2)9(5)11(19)17-12(15)16;/h3-4H,1-2H3,(H4,15,16,17,19);1H.
What are the key properties of 5,7-dichloro-N-(diaminomethylidene)-1,3-dimethylindole-2-carboxamide;hydrochloride?
5,7-dichloro-N-(diaminomethylidene)-1,3-dimethylindole-2-carboxamide;hydrochloride has a molecular weight of 335.62 g/mol, XLogP of 2.63, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dichloro-N-(diaminomethylidene)-1,3-dimethylindole-2-carboxamide;hydrochloride is sourced from PubChem (CID 22097822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).