3-[(3-acetylphenyl)methyl]-8-(benzenesulfonyl)-5-methylpyridazino[4,5-b]indol-4-one

C26H21N3O4S — CID 154681963

IUPAC3-[(3-acetylphenyl)methyl]-8-(benzenesulfonyl)-5-methylpyridazino[4,5-b]indol-4-one
SMILESCC(=O)c1cccc(Cn2ncc3c4cc(S(=O)(=O)c5ccccc5)ccc4n(C)c3c2=O)c1
InChIInChI=1S/C26H21N3O4S/c1-17(30)19-8-6-7-18(13-19)16-29-26(31)25-23(15-27-29)22-14-21(11-12-24(22)28(25)2)34(32,33)20-9-4-3-5-10-20/h3-15H,16H2,1-2H3
InChIKeyBYGVYADJZWBHNF-UHFFFAOYSA-N
MW471.54 g/mol
LogP3.97
Rot. Bonds5

About 3-[(3-acetylphenyl)methyl]-8-(benzenesulfonyl)-5-methylpyridazino[4,5-b]indol-4-one

3-[(3-acetylphenyl)methyl]-8-(benzenesulfonyl)-5-methylpyridazino[4,5-b]indol-4-one (PubChem CID 154681963) has the molecular formula C26H21N3O4S and a molecular weight of 471.54 g/mol. Its IUPAC name is 3-[(3-acetylphenyl)methyl]-8-(benzenesulfonyl)-5-methylpyridazino[4,5-b]indol-4-one.

Molecular Properties

Compound Name3-[(3-acetylphenyl)methyl]-8-(benzenesulfonyl)-5-methylpyridazino[4,5-b]indol-4-one
PubChem CID154681963
Molecular FormulaC26H21N3O4S
Molecular Weight471.54 g/mol
Exact Mass471.13
IUPAC Name3-[(3-acetylphenyl)methyl]-8-(benzenesulfonyl)-5-methylpyridazino[4,5-b]indol-4-one
SMILESCC(=O)c1cccc(Cn2ncc3c4cc(S(=O)(=O)c5ccccc5)ccc4n(C)c3c2=O)c1
InChIInChI=1S/C26H21N3O4S/c1-17(30)19-8-6-7-18(13-19)16-29-26(31)25-23(15-27-29)22-14-21(11-12-24(22)28(25)2)34(32,33)20-9-4-3-5-10-20/h3-15H,16H2,1-2H3
InChIKeyBYGVYADJZWBHNF-UHFFFAOYSA-N
XLogP3.97
TPSA91.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-acetylphenyl)methyl]-8-(benzenesulfonyl)-5-methylpyridazino[4,5-b]indol-4-one?
The IUPAC name of 3-[(3-acetylphenyl)methyl]-8-(benzenesulfonyl)-5-methylpyridazino[4,5-b]indol-4-one (CID 154681963) is 3-[(3-acetylphenyl)methyl]-8-(benzenesulfonyl)-5-methylpyridazino[4,5-b]indol-4-one.
What is the SMILES notation for 3-[(3-acetylphenyl)methyl]-8-(benzenesulfonyl)-5-methylpyridazino[4,5-b]indol-4-one?
The canonical SMILES for 3-[(3-acetylphenyl)methyl]-8-(benzenesulfonyl)-5-methylpyridazino[4,5-b]indol-4-one is CC(=O)c1cccc(Cn2ncc3c4cc(S(=O)(=O)c5ccccc5)ccc4n(C)c3c2=O)c1.
What is the InChIKey of 3-[(3-acetylphenyl)methyl]-8-(benzenesulfonyl)-5-methylpyridazino[4,5-b]indol-4-one?
The InChIKey is BYGVYADJZWBHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O4S/c1-17(30)19-8-6-7-18(13-19)16-29-26(31)25-23(15-27-29)22-14-21(11-12-24(22)28(25)2)34(32,33)20-9-4-3-5-10-20/h3-15H,16H2,1-2H3.
What are the key properties of 3-[(3-acetylphenyl)methyl]-8-(benzenesulfonyl)-5-methylpyridazino[4,5-b]indol-4-one?
3-[(3-acetylphenyl)methyl]-8-(benzenesulfonyl)-5-methylpyridazino[4,5-b]indol-4-one has a molecular weight of 471.54 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-acetylphenyl)methyl]-8-(benzenesulfonyl)-5-methylpyridazino[4,5-b]indol-4-one is sourced from PubChem (CID 154681963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).