3-(4-methoxyphenyl)-5-methyl-N-(3-methylsulfanylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide

C26H22N4O3S — CID 20856075

IUPAC3-(4-methoxyphenyl)-5-methyl-N-(3-methylsulfanylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide
SMILESCOc1ccc(-n2nc(C(=O)Nc3cccc(SC)c3)c3c4ccccc4n(C)c3c2=O)cc1
InChIInChI=1S/C26H22N4O3S/c1-29-21-10-5-4-9-20(21)22-23(25(31)27-16-7-6-8-19(15-16)34-3)28-30(26(32)24(22)29)17-11-13-18(33-2)14-12-17/h4-15H,1-3H3,(H,27,31)
InChIKeyXCRYIFYFNVPQKM-UHFFFAOYSA-N
MW470.55 g/mol
LogP4.86
Rot. Bonds5

About 3-(4-methoxyphenyl)-5-methyl-N-(3-methylsulfanylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide

3-(4-methoxyphenyl)-5-methyl-N-(3-methylsulfanylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide (PubChem CID 20856075) has the molecular formula C26H22N4O3S and a molecular weight of 470.55 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-5-methyl-N-(3-methylsulfanylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-5-methyl-N-(3-methylsulfanylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide
PubChem CID20856075
Molecular FormulaC26H22N4O3S
Molecular Weight470.55 g/mol
Exact Mass470.14
IUPAC Name3-(4-methoxyphenyl)-5-methyl-N-(3-methylsulfanylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide
SMILESCOc1ccc(-n2nc(C(=O)Nc3cccc(SC)c3)c3c4ccccc4n(C)c3c2=O)cc1
InChIInChI=1S/C26H22N4O3S/c1-29-21-10-5-4-9-20(21)22-23(25(31)27-16-7-6-8-19(15-16)34-3)28-30(26(32)24(22)29)17-11-13-18(33-2)14-12-17/h4-15H,1-3H3,(H,27,31)
InChIKeyXCRYIFYFNVPQKM-UHFFFAOYSA-N
XLogP4.86
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-5-methyl-4-oxopyridazino[4,5-b]indole-1-carboxamide
CID 20856055
N-(3-ethylphenyl)-5-methyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide
CID 15992704
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide
CID 15999118
N-(1,3-benzodioxol-5-yl)-5-methyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide
CID 15994399
N-benzyl-3-(4-methoxyphenyl)-N,5-dimethyl-4-oxopyridazino[4,5-b]indole-1-carboxamide
CID 6619574
1-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-(4-methoxyphenyl)-5-methylpyridazino[4,5-b]indol-4-one
CID 20855993
N-(5-chloro-2-methylphenyl)-3-(4-methoxyphenyl)-N,5-dimethyl-4-oxopyridazino[4,5-b]indole-1-carboxamide
CID 20856022
N-(2-methoxy-5-nitrophenyl)-5-methyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide
CID 46253954
N-[3-(2-ethylpiperidin-1-yl)propyl]-3-(4-methoxyphenyl)-5-methyl-4-oxopyridazino[4,5-b]indole-1-carboxamide
CID 20856016
1-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3-(4-methoxyphenyl)-5-methylpyridazino[4,5-b]indol-4-one
CID 20856060
3-(3-chloro-4-methoxyphenyl)-1-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5-methylpyridazino[4,5-b]indol-4-one
CID 46254771
1-methyl-N-(3-methylsulfanylphenyl)-4-oxoquinoline-3-carboxamide
CID 30131737

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-5-methyl-N-(3-methylsulfanylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide?
The IUPAC name of 3-(4-methoxyphenyl)-5-methyl-N-(3-methylsulfanylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide (CID 20856075) is 3-(4-methoxyphenyl)-5-methyl-N-(3-methylsulfanylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide.
What is the SMILES notation for 3-(4-methoxyphenyl)-5-methyl-N-(3-methylsulfanylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide?
The canonical SMILES for 3-(4-methoxyphenyl)-5-methyl-N-(3-methylsulfanylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide is COc1ccc(-n2nc(C(=O)Nc3cccc(SC)c3)c3c4ccccc4n(C)c3c2=O)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-5-methyl-N-(3-methylsulfanylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide?
The InChIKey is XCRYIFYFNVPQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O3S/c1-29-21-10-5-4-9-20(21)22-23(25(31)27-16-7-6-8-19(15-16)34-3)28-30(26(32)24(22)29)17-11-13-18(33-2)14-12-17/h4-15H,1-3H3,(H,27,31).
What are the key properties of 3-(4-methoxyphenyl)-5-methyl-N-(3-methylsulfanylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide?
3-(4-methoxyphenyl)-5-methyl-N-(3-methylsulfanylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide has a molecular weight of 470.55 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-5-methyl-N-(3-methylsulfanylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide is sourced from PubChem (CID 20856075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).