3-[(3-methoxyphenyl)methyl]-5-methyl-8-(trifluoromethyl)pyridazino[4,5-b]indol-4-one

C20H16F3N3O2 — CID 154681762

IUPAC3-[(3-methoxyphenyl)methyl]-5-methyl-8-(trifluoromethyl)pyridazino[4,5-b]indol-4-one
SMILESCOc1cccc(Cn2ncc3c4cc(C(F)(F)F)ccc4n(C)c3c2=O)c1
InChIInChI=1S/C20H16F3N3O2/c1-25-17-7-6-13(20(21,22)23)9-15(17)16-10-24-26(19(27)18(16)25)11-12-4-3-5-14(8-12)28-2/h3-10H,11H2,1-2H3
InChIKeyNCNZXYSNFNHVMQ-UHFFFAOYSA-N
MW387.36 g/mol
LogP3.96
Rot. Bonds3

About 3-[(3-methoxyphenyl)methyl]-5-methyl-8-(trifluoromethyl)pyridazino[4,5-b]indol-4-one

3-[(3-methoxyphenyl)methyl]-5-methyl-8-(trifluoromethyl)pyridazino[4,5-b]indol-4-one (PubChem CID 154681762) has the molecular formula C20H16F3N3O2 and a molecular weight of 387.36 g/mol. Its IUPAC name is 3-[(3-methoxyphenyl)methyl]-5-methyl-8-(trifluoromethyl)pyridazino[4,5-b]indol-4-one.

Molecular Properties

Compound Name3-[(3-methoxyphenyl)methyl]-5-methyl-8-(trifluoromethyl)pyridazino[4,5-b]indol-4-one
PubChem CID154681762
Molecular FormulaC20H16F3N3O2
Molecular Weight387.36 g/mol
Exact Mass387.12
IUPAC Name3-[(3-methoxyphenyl)methyl]-5-methyl-8-(trifluoromethyl)pyridazino[4,5-b]indol-4-one
SMILESCOc1cccc(Cn2ncc3c4cc(C(F)(F)F)ccc4n(C)c3c2=O)c1
InChIInChI=1S/C20H16F3N3O2/c1-25-17-7-6-13(20(21,22)23)9-15(17)16-10-24-26(19(27)18(16)25)11-12-4-3-5-14(8-12)28-2/h3-10H,11H2,1-2H3
InChIKeyNCNZXYSNFNHVMQ-UHFFFAOYSA-N
XLogP3.96
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.36
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3-methoxyphenyl)methyl]-5,9-dimethylpyridazino[4,5-b]indol-4-one
CID 154681916
4-bromo-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 44543602
7-[(6-fluoro-2-pyridinyl)oxy]-3-[(3-methoxyphenyl)methyl]-5-methylpyridazino[4,5-b]indol-4-one
CID 162683538
tert-butyl N-[3-[(8-methoxy-5-methyl-4-oxopyridazino[4,5-b]indol-3-yl)methyl]phenyl]carbamate
CID 162683615
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
4,5-dibromo-2-[(3-methoxyphenyl)methyl]pyridazin-3-one
CID 115576901
7-hydroxy-3-[(4-methoxyphenyl)methyl]-5-methylpyridazino[4,5-b]indol-4-one
CID 162683757
8-methoxy-5-methyl-3-(3-methylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrimido[5,4-b]indole-2,4-dione
CID 20914568
3-[(3-methoxyphenyl)methyl]-1-methylquinazoline-2,4-dione
CID 91254141
3-[(3-aminophenyl)methyl]-5-methyl-7-methylsulfanylpyridazino[4,5-b]indol-4-one
CID 162683493
3-(1H-indazol-4-ylmethyl)-7-[(4-methoxyphenyl)methyl]-5-methylpyridazino[4,5-b]indol-4-one
CID 162683822
3-[(3-acetylphenyl)methyl]-8-(benzenesulfonyl)-5-methylpyridazino[4,5-b]indol-4-one
CID 154681963

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxyphenyl)methyl]-5-methyl-8-(trifluoromethyl)pyridazino[4,5-b]indol-4-one?
The IUPAC name of 3-[(3-methoxyphenyl)methyl]-5-methyl-8-(trifluoromethyl)pyridazino[4,5-b]indol-4-one (CID 154681762) is 3-[(3-methoxyphenyl)methyl]-5-methyl-8-(trifluoromethyl)pyridazino[4,5-b]indol-4-one.
What is the SMILES notation for 3-[(3-methoxyphenyl)methyl]-5-methyl-8-(trifluoromethyl)pyridazino[4,5-b]indol-4-one?
The canonical SMILES for 3-[(3-methoxyphenyl)methyl]-5-methyl-8-(trifluoromethyl)pyridazino[4,5-b]indol-4-one is COc1cccc(Cn2ncc3c4cc(C(F)(F)F)ccc4n(C)c3c2=O)c1.
What is the InChIKey of 3-[(3-methoxyphenyl)methyl]-5-methyl-8-(trifluoromethyl)pyridazino[4,5-b]indol-4-one?
The InChIKey is NCNZXYSNFNHVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O2/c1-25-17-7-6-13(20(21,22)23)9-15(17)16-10-24-26(19(27)18(16)25)11-12-4-3-5-14(8-12)28-2/h3-10H,11H2,1-2H3.
What are the key properties of 3-[(3-methoxyphenyl)methyl]-5-methyl-8-(trifluoromethyl)pyridazino[4,5-b]indol-4-one?
3-[(3-methoxyphenyl)methyl]-5-methyl-8-(trifluoromethyl)pyridazino[4,5-b]indol-4-one has a molecular weight of 387.36 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxyphenyl)methyl]-5-methyl-8-(trifluoromethyl)pyridazino[4,5-b]indol-4-one is sourced from PubChem (CID 154681762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).