3-(1H-indazol-4-ylmethyl)-5-methyl-7-methylsulfinylpyridazino[4,5-b]indol-4-one

C20H17N5O2S — CID 162683566

IUPAC3-(1H-indazol-4-ylmethyl)-5-methyl-7-methylsulfinylpyridazino[4,5-b]indol-4-one
SMILESCn1c2cc(S(C)=O)ccc2c2cnn(Cc3cccc4[nH]ncc34)c(=O)c21
InChIInChI=1S/C20H17N5O2S/c1-24-18-8-13(28(2)27)6-7-14(18)16-10-22-25(20(26)19(16)24)11-12-4-3-5-17-15(12)9-21-23-17/h3-10H,11H2,1-2H3,(H,21,23)
InChIKeyZLQXIQYUGCAZIX-UHFFFAOYSA-N
MW391.46 g/mol
LogP2.55
Rot. Bonds3

About 3-(1H-indazol-4-ylmethyl)-5-methyl-7-methylsulfinylpyridazino[4,5-b]indol-4-one

3-(1H-indazol-4-ylmethyl)-5-methyl-7-methylsulfinylpyridazino[4,5-b]indol-4-one (PubChem CID 162683566) has the molecular formula C20H17N5O2S and a molecular weight of 391.46 g/mol. Its IUPAC name is 3-(1H-indazol-4-ylmethyl)-5-methyl-7-methylsulfinylpyridazino[4,5-b]indol-4-one.

Molecular Properties

Compound Name3-(1H-indazol-4-ylmethyl)-5-methyl-7-methylsulfinylpyridazino[4,5-b]indol-4-one
PubChem CID162683566
Molecular FormulaC20H17N5O2S
Molecular Weight391.46 g/mol
Exact Mass391.11
IUPAC Name3-(1H-indazol-4-ylmethyl)-5-methyl-7-methylsulfinylpyridazino[4,5-b]indol-4-one
SMILESCn1c2cc(S(C)=O)ccc2c2cnn(Cc3cccc4[nH]ncc34)c(=O)c21
InChIInChI=1S/C20H17N5O2S/c1-24-18-8-13(28(2)27)6-7-14(18)16-10-22-25(20(26)19(16)24)11-12-4-3-5-17-15(12)9-21-23-17/h3-10H,11H2,1-2H3,(H,21,23)
InChIKeyZLQXIQYUGCAZIX-UHFFFAOYSA-N
XLogP2.55
TPSA85.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1H-indazol-4-ylmethyl)-5-methyl-7-methylsulfanylpyridazino[4,5-b]indol-4-one
CID 162683788
3-(1H-indazol-4-ylmethyl)-7-[(4-methoxyphenyl)methyl]-5-methylpyridazino[4,5-b]indol-4-one
CID 162683822
3-(1H-indazol-4-ylmethyl)-5-methyl-7-[(6-methyl-2-pyridinyl)methyl]pyridazino[4,5-b]indol-4-one
CID 170353334
3-(1H-indazol-4-ylmethyl)-5-methyl-7-[(1-methylpyrazol-3-yl)methyl]pyridazino[4,5-b]indol-4-one
CID 162683580
7-(2-fluorophenoxy)-3-(1H-indazol-4-ylmethyl)-5-methylpyridazino[4,5-b]indol-4-one
CID 162683809
10-(1H-indazol-4-ylmethyl)-7-methyl-4-(1H-pyrazol-5-ylmethyl)-5-thia-3,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,11-tetraen-9-one
CID 162683544
3-[[10-(1H-indazol-4-ylmethyl)-7-methyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-4-yl]methylamino]cyclopropane-1,2-dione
CID 163575847
3-[(3-aminophenyl)methyl]-5-methyl-7-methylsulfanylpyridazino[4,5-b]indol-4-one
CID 162683493
4-(1H-indazol-4-ylmethyl)-10-(1H-isoindol-4-ylmethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 167533330
7-hydroxy-3-[(4-methoxyphenyl)methyl]-5-methylpyridazino[4,5-b]indol-4-one
CID 162683757
10-(1H-indol-4-ylmethyl)-4,7-dimethyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 167535950
10-[(3-methoxyphenyl)methyl]-7-methyl-4-[(R)-methylsulfinyl]-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 93473084

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indazol-4-ylmethyl)-5-methyl-7-methylsulfinylpyridazino[4,5-b]indol-4-one?
The IUPAC name of 3-(1H-indazol-4-ylmethyl)-5-methyl-7-methylsulfinylpyridazino[4,5-b]indol-4-one (CID 162683566) is 3-(1H-indazol-4-ylmethyl)-5-methyl-7-methylsulfinylpyridazino[4,5-b]indol-4-one.
What is the SMILES notation for 3-(1H-indazol-4-ylmethyl)-5-methyl-7-methylsulfinylpyridazino[4,5-b]indol-4-one?
The canonical SMILES for 3-(1H-indazol-4-ylmethyl)-5-methyl-7-methylsulfinylpyridazino[4,5-b]indol-4-one is Cn1c2cc(S(C)=O)ccc2c2cnn(Cc3cccc4[nH]ncc34)c(=O)c21.
What is the InChIKey of 3-(1H-indazol-4-ylmethyl)-5-methyl-7-methylsulfinylpyridazino[4,5-b]indol-4-one?
The InChIKey is ZLQXIQYUGCAZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O2S/c1-24-18-8-13(28(2)27)6-7-14(18)16-10-22-25(20(26)19(16)24)11-12-4-3-5-17-15(12)9-21-23-17/h3-10H,11H2,1-2H3,(H,21,23).
What are the key properties of 3-(1H-indazol-4-ylmethyl)-5-methyl-7-methylsulfinylpyridazino[4,5-b]indol-4-one?
3-(1H-indazol-4-ylmethyl)-5-methyl-7-methylsulfinylpyridazino[4,5-b]indol-4-one has a molecular weight of 391.46 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indazol-4-ylmethyl)-5-methyl-7-methylsulfinylpyridazino[4,5-b]indol-4-one is sourced from PubChem (CID 162683566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).