3-[(3-aminophenyl)methyl]-5-methyl-7-methylsulfanylpyridazino[4,5-b]indol-4-one

C19H18N4OS — CID 162683493

IUPAC3-[(3-aminophenyl)methyl]-5-methyl-7-methylsulfanylpyridazino[4,5-b]indol-4-one
SMILESCSc1ccc2c3cnn(Cc4cccc(N)c4)c(=O)c3n(C)c2c1
InChIInChI=1S/C19H18N4OS/c1-22-17-9-14(25-2)6-7-15(17)16-10-21-23(19(24)18(16)22)11-12-4-3-5-13(20)8-12/h3-10H,11,20H2,1-2H3
InChIKeyCGNJVGJWECRFKU-UHFFFAOYSA-N
MW350.45 g/mol
LogP3.24
Rot. Bonds3

About 3-[(3-aminophenyl)methyl]-5-methyl-7-methylsulfanylpyridazino[4,5-b]indol-4-one

3-[(3-aminophenyl)methyl]-5-methyl-7-methylsulfanylpyridazino[4,5-b]indol-4-one (PubChem CID 162683493) has the molecular formula C19H18N4OS and a molecular weight of 350.45 g/mol. Its IUPAC name is 3-[(3-aminophenyl)methyl]-5-methyl-7-methylsulfanylpyridazino[4,5-b]indol-4-one.

Molecular Properties

Compound Name3-[(3-aminophenyl)methyl]-5-methyl-7-methylsulfanylpyridazino[4,5-b]indol-4-one
PubChem CID162683493
Molecular FormulaC19H18N4OS
Molecular Weight350.45 g/mol
Exact Mass350.12
IUPAC Name3-[(3-aminophenyl)methyl]-5-methyl-7-methylsulfanylpyridazino[4,5-b]indol-4-one
SMILESCSc1ccc2c3cnn(Cc4cccc(N)c4)c(=O)c3n(C)c2c1
InChIInChI=1S/C19H18N4OS/c1-22-17-9-14(25-2)6-7-15(17)16-10-21-23(19(24)18(16)22)11-12-4-3-5-13(20)8-12/h3-10H,11,20H2,1-2H3
InChIKeyCGNJVGJWECRFKU-UHFFFAOYSA-N
XLogP3.24
TPSA65.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.45
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-aminophenyl)methyl]-5-methyl-7-methylsulfanylpyridazino[4,5-b]indol-4-one?
The IUPAC name of 3-[(3-aminophenyl)methyl]-5-methyl-7-methylsulfanylpyridazino[4,5-b]indol-4-one (CID 162683493) is 3-[(3-aminophenyl)methyl]-5-methyl-7-methylsulfanylpyridazino[4,5-b]indol-4-one.
What is the SMILES notation for 3-[(3-aminophenyl)methyl]-5-methyl-7-methylsulfanylpyridazino[4,5-b]indol-4-one?
The canonical SMILES for 3-[(3-aminophenyl)methyl]-5-methyl-7-methylsulfanylpyridazino[4,5-b]indol-4-one is CSc1ccc2c3cnn(Cc4cccc(N)c4)c(=O)c3n(C)c2c1.
What is the InChIKey of 3-[(3-aminophenyl)methyl]-5-methyl-7-methylsulfanylpyridazino[4,5-b]indol-4-one?
The InChIKey is CGNJVGJWECRFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4OS/c1-22-17-9-14(25-2)6-7-15(17)16-10-21-23(19(24)18(16)22)11-12-4-3-5-13(20)8-12/h3-10H,11,20H2,1-2H3.
What are the key properties of 3-[(3-aminophenyl)methyl]-5-methyl-7-methylsulfanylpyridazino[4,5-b]indol-4-one?
3-[(3-aminophenyl)methyl]-5-methyl-7-methylsulfanylpyridazino[4,5-b]indol-4-one has a molecular weight of 350.45 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-aminophenyl)methyl]-5-methyl-7-methylsulfanylpyridazino[4,5-b]indol-4-one is sourced from PubChem (CID 162683493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).