7-chloro-N-(diaminomethylidene)-1-methyl-4,5-dihydro-3H-benzo[cd]indole-2-carboxamide;methanesulfonic acid

C15H19ClN4O4S — CID 18972158

IUPAC7-chloro-N-(diaminomethylidene)-1-methyl-4,5-dihydro-3H-benzo[cd]indole-2-carboxamide;methanesulfonic acid
SMILESCS(=O)(=O)O.Cn1c(C(=O)N=C(N)N)c2c3c(cc(Cl)cc31)CCC2
InChIInChI=1S/C14H15ClN4O.CH4O3S/c1-19-10-6-8(15)5-7-3-2-4-9(11(7)10)12(19)13(20)18-14(16)17;1-5(2,3)4/h5-6H,2-4H2,1H3,(H4,16,17,18,20);1H3,(H,2,3,4)
InChIKeyVLFFXCOCXAAJET-UHFFFAOYSA-N
MW386.86 g/mol
LogP1.24
Rot. Bonds1

About 7-chloro-N-(diaminomethylidene)-1-methyl-4,5-dihydro-3H-benzo[cd]indole-2-carboxamide;methanesulfonic acid

7-chloro-N-(diaminomethylidene)-1-methyl-4,5-dihydro-3H-benzo[cd]indole-2-carboxamide;methanesulfonic acid (PubChem CID 18972158) has the molecular formula C15H19ClN4O4S and a molecular weight of 386.86 g/mol. Its IUPAC name is 7-chloro-N-(diaminomethylidene)-1-methyl-4,5-dihydro-3H-benzo[cd]indole-2-carboxamide;methanesulfonic acid.

Molecular Properties

Compound Name7-chloro-N-(diaminomethylidene)-1-methyl-4,5-dihydro-3H-benzo[cd]indole-2-carboxamide;methanesulfonic acid
PubChem CID18972158
Molecular FormulaC15H19ClN4O4S
Molecular Weight386.86 g/mol
Exact Mass386.08
IUPAC Name7-chloro-N-(diaminomethylidene)-1-methyl-4,5-dihydro-3H-benzo[cd]indole-2-carboxamide;methanesulfonic acid
SMILESCS(=O)(=O)O.Cn1c(C(=O)N=C(N)N)c2c3c(cc(Cl)cc31)CCC2
InChIInChI=1S/C14H15ClN4O.CH4O3S/c1-19-10-6-8(15)5-7-3-2-4-9(11(7)10)12(19)13(20)18-14(16)17;1-5(2,3)4/h5-6H,2-4H2,1H3,(H4,16,17,18,20);1H3,(H,2,3,4)
InChIKeyVLFFXCOCXAAJET-UHFFFAOYSA-N
XLogP1.24
TPSA140.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.86
LogP ≤ 51.24
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 7-chloro-N-(diaminomethylidene)-1-methyl-4,5-dihydro-3H-benzo[cd]indole-2-carboxamide;methanesulfonic acid?
The IUPAC name of 7-chloro-N-(diaminomethylidene)-1-methyl-4,5-dihydro-3H-benzo[cd]indole-2-carboxamide;methanesulfonic acid (CID 18972158) is 7-chloro-N-(diaminomethylidene)-1-methyl-4,5-dihydro-3H-benzo[cd]indole-2-carboxamide;methanesulfonic acid.
What is the SMILES notation for 7-chloro-N-(diaminomethylidene)-1-methyl-4,5-dihydro-3H-benzo[cd]indole-2-carboxamide;methanesulfonic acid?
The canonical SMILES for 7-chloro-N-(diaminomethylidene)-1-methyl-4,5-dihydro-3H-benzo[cd]indole-2-carboxamide;methanesulfonic acid is CS(=O)(=O)O.Cn1c(C(=O)N=C(N)N)c2c3c(cc(Cl)cc31)CCC2.
What is the InChIKey of 7-chloro-N-(diaminomethylidene)-1-methyl-4,5-dihydro-3H-benzo[cd]indole-2-carboxamide;methanesulfonic acid?
The InChIKey is VLFFXCOCXAAJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4O.CH4O3S/c1-19-10-6-8(15)5-7-3-2-4-9(11(7)10)12(19)13(20)18-14(16)17;1-5(2,3)4/h5-6H,2-4H2,1H3,(H4,16,17,18,20);1H3,(H,2,3,4).
What are the key properties of 7-chloro-N-(diaminomethylidene)-1-methyl-4,5-dihydro-3H-benzo[cd]indole-2-carboxamide;methanesulfonic acid?
7-chloro-N-(diaminomethylidene)-1-methyl-4,5-dihydro-3H-benzo[cd]indole-2-carboxamide;methanesulfonic acid has a molecular weight of 386.86 g/mol, XLogP of 1.24, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-(diaminomethylidene)-1-methyl-4,5-dihydro-3H-benzo[cd]indole-2-carboxamide;methanesulfonic acid is sourced from PubChem (CID 18972158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).