methyl 2-[3-(1-benzyl-6-oxopyridazin-3-yl)-2,5-dimethylindol-1-yl]acetate

C24H23N3O3 — CID 67150944

IUPACmethyl 2-[3-(1-benzyl-6-oxopyridazin-3-yl)-2,5-dimethylindol-1-yl]acetate
SMILESCOC(=O)Cn1c(C)c(-c2ccc(=O)n(Cc3ccccc3)n2)c2cc(C)ccc21
InChIInChI=1S/C24H23N3O3/c1-16-9-11-21-19(13-16)24(17(2)26(21)15-23(29)30-3)20-10-12-22(28)27(25-20)14-18-7-5-4-6-8-18/h4-13H,14-15H2,1-3H3
InChIKeyOYLHMVHXMCTHCB-UHFFFAOYSA-N
MW401.47 g/mol
LogP3.70
Rot. Bonds5

About methyl 2-[3-(1-benzyl-6-oxopyridazin-3-yl)-2,5-dimethylindol-1-yl]acetate

methyl 2-[3-(1-benzyl-6-oxopyridazin-3-yl)-2,5-dimethylindol-1-yl]acetate (PubChem CID 67150944) has the molecular formula C24H23N3O3 and a molecular weight of 401.47 g/mol. Its IUPAC name is methyl 2-[3-(1-benzyl-6-oxopyridazin-3-yl)-2,5-dimethylindol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(1-benzyl-6-oxopyridazin-3-yl)-2,5-dimethylindol-1-yl]acetate
PubChem CID67150944
Molecular FormulaC24H23N3O3
Molecular Weight401.47 g/mol
Exact Mass401.17
IUPAC Namemethyl 2-[3-(1-benzyl-6-oxopyridazin-3-yl)-2,5-dimethylindol-1-yl]acetate
SMILESCOC(=O)Cn1c(C)c(-c2ccc(=O)n(Cc3ccccc3)n2)c2cc(C)ccc21
InChIInChI=1S/C24H23N3O3/c1-16-9-11-21-19(13-16)24(17(2)26(21)15-23(29)30-3)20-10-12-22(28)27(25-20)14-18-7-5-4-6-8-18/h4-13H,14-15H2,1-3H3
InChIKeyOYLHMVHXMCTHCB-UHFFFAOYSA-N
XLogP3.70
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-benzoyl-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
CID 11689895
2-(3-((1-(2,3-Difluorobenzyl)-6-oxo-1,6-dihydropyridin-3-yl)methyl)-5-fluoro-2-methyl-1H-indol-1-yl)acetic acid
CID 52919031
2-(3-((1-(2,4-difluorobenzyl)-6-oxo-1,6-dihydropyridazin-3-yl)methyl)-5-fluoro-2-methyl-1H-indol-1-yl)acetic acid
CID 52920263
2-[5-Fluoro-2-methyl-3-[[6-oxo-1-[(2,4,5-trifluorophenyl)methyl]pyridazin-3-yl]methyl]indol-1-yl]acetic acid
CID 57505195
methyl {6-methyl-1-[(1-phenylethyl)amino]-1,2,3,4-tetrahydro-9H-carbazol-9-yl}acetate
CID 2834639
2-(2-benzoyl-8-propan-2-yl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid
CID 11516353
(2-Acetyl-1,2,3,4-tetrahydro-pyrido[4,3-b]indol-5-yl)-acetic acid
CID 11521904
2-(2-benzoyl-6-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid
CID 11559328
2-(2-benzoyl-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid
CID 11595451
2-[3-(1-Benzyl-6-oxopyridazin-3-yl)-5-chloro-2-methylindol-1-yl]acetic acid
CID 11682932
2-(3-((1-(2,4-Difluorobenzyl)-6-oxo-1,6-dihydropyridin-3-yl)methyl)-5-fluoro-2-methyl-1H-indol-1-yl)acetic acid
CID 52919028
2-(3-((1-(2,5-Difluorobenzyl)-6-oxo-1,6-dihydropyridin-3-yl)methyl)-5-fluoro-2-methyl-1H-indol-1-yl)acetic acid
CID 52919029

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(1-benzyl-6-oxopyridazin-3-yl)-2,5-dimethylindol-1-yl]acetate?
The IUPAC name of methyl 2-[3-(1-benzyl-6-oxopyridazin-3-yl)-2,5-dimethylindol-1-yl]acetate (CID 67150944) is methyl 2-[3-(1-benzyl-6-oxopyridazin-3-yl)-2,5-dimethylindol-1-yl]acetate.
What is the SMILES notation for methyl 2-[3-(1-benzyl-6-oxopyridazin-3-yl)-2,5-dimethylindol-1-yl]acetate?
The canonical SMILES for methyl 2-[3-(1-benzyl-6-oxopyridazin-3-yl)-2,5-dimethylindol-1-yl]acetate is COC(=O)Cn1c(C)c(-c2ccc(=O)n(Cc3ccccc3)n2)c2cc(C)ccc21.
What is the InChIKey of methyl 2-[3-(1-benzyl-6-oxopyridazin-3-yl)-2,5-dimethylindol-1-yl]acetate?
The InChIKey is OYLHMVHXMCTHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3/c1-16-9-11-21-19(13-16)24(17(2)26(21)15-23(29)30-3)20-10-12-22(28)27(25-20)14-18-7-5-4-6-8-18/h4-13H,14-15H2,1-3H3.
What are the key properties of methyl 2-[3-(1-benzyl-6-oxopyridazin-3-yl)-2,5-dimethylindol-1-yl]acetate?
methyl 2-[3-(1-benzyl-6-oxopyridazin-3-yl)-2,5-dimethylindol-1-yl]acetate has a molecular weight of 401.47 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(1-benzyl-6-oxopyridazin-3-yl)-2,5-dimethylindol-1-yl]acetate is sourced from PubChem (CID 67150944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).