1-(2-methyl-2,3-dihydroindol-1-yl)-2-[4-(1-methylimidazole-2-carbonyl)quinolin-2-yl]sulfanylethanone

C25H22N4O2S — CID 4880872

IUPAC1-(2-methyl-2,3-dihydroindol-1-yl)-2-[4-(1-methylimidazole-2-carbonyl)quinolin-2-yl]sulfanylethanone
SMILESCC1Cc2ccccc2N1C(=O)CSc1cc(C(=O)c2nccn2C)c2ccccc2n1
InChIInChI=1S/C25H22N4O2S/c1-16-13-17-7-3-6-10-21(17)29(16)23(30)15-32-22-14-19(18-8-4-5-9-20(18)27-22)24(31)25-26-11-12-28(25)2/h3-12,14,16H,13,15H2,1-2H3
InChIKeyZZUKGVKJKRWMKE-UHFFFAOYSA-N
MW442.54 g/mol
LogP4.27
Rot. Bonds5

About 1-(2-methyl-2,3-dihydroindol-1-yl)-2-[4-(1-methylimidazole-2-carbonyl)quinolin-2-yl]sulfanylethanone

1-(2-methyl-2,3-dihydroindol-1-yl)-2-[4-(1-methylimidazole-2-carbonyl)quinolin-2-yl]sulfanylethanone (PubChem CID 4880872) has the molecular formula C25H22N4O2S and a molecular weight of 442.54 g/mol. Its IUPAC name is 1-(2-methyl-2,3-dihydroindol-1-yl)-2-[4-(1-methylimidazole-2-carbonyl)quinolin-2-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(2-methyl-2,3-dihydroindol-1-yl)-2-[4-(1-methylimidazole-2-carbonyl)quinolin-2-yl]sulfanylethanone
PubChem CID4880872
Molecular FormulaC25H22N4O2S
Molecular Weight442.54 g/mol
Exact Mass442.15
IUPAC Name1-(2-methyl-2,3-dihydroindol-1-yl)-2-[4-(1-methylimidazole-2-carbonyl)quinolin-2-yl]sulfanylethanone
SMILESCC1Cc2ccccc2N1C(=O)CSc1cc(C(=O)c2nccn2C)c2ccccc2n1
InChIInChI=1S/C25H22N4O2S/c1-16-13-17-7-3-6-10-21(17)29(16)23(30)15-32-22-14-19(18-8-4-5-9-20(18)27-22)24(31)25-26-11-12-28(25)2/h3-12,14,16H,13,15H2,1-2H3
InChIKeyZZUKGVKJKRWMKE-UHFFFAOYSA-N
XLogP4.27
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(2-methyl-2,3-dihydroindol-1-yl)-2-[4-(1-methylimidazole-2-carbonyl)quinolin-2-yl]sulfanylethanone with MolForge

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Related Compounds

methyl 2-[4-(1-methylimidazole-2-carbonyl)quinolin-2-yl]sulfanylacetate
CID 2998523
3-methyl-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 5040755
1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-quinazolin-4-ylsulfanylethanone
CID 2370472
2-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanyl-3-propylquinazolin-4-one
CID 2097423
1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-(4-phenylphthalazin-1-yl)sulfanylethanone
CID 9321440
3-(3-hydroxypropyl)-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 42982420
2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one
CID 4024181
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 2028772
1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylethanone
CID 25424204
1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2335734
3-(furan-2-ylmethyl)-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 4780529
1-(2-methyl-2,3-dihydroindol-1-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 3463982

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-2,3-dihydroindol-1-yl)-2-[4-(1-methylimidazole-2-carbonyl)quinolin-2-yl]sulfanylethanone?
The IUPAC name of 1-(2-methyl-2,3-dihydroindol-1-yl)-2-[4-(1-methylimidazole-2-carbonyl)quinolin-2-yl]sulfanylethanone (CID 4880872) is 1-(2-methyl-2,3-dihydroindol-1-yl)-2-[4-(1-methylimidazole-2-carbonyl)quinolin-2-yl]sulfanylethanone.
What is the SMILES notation for 1-(2-methyl-2,3-dihydroindol-1-yl)-2-[4-(1-methylimidazole-2-carbonyl)quinolin-2-yl]sulfanylethanone?
The canonical SMILES for 1-(2-methyl-2,3-dihydroindol-1-yl)-2-[4-(1-methylimidazole-2-carbonyl)quinolin-2-yl]sulfanylethanone is CC1Cc2ccccc2N1C(=O)CSc1cc(C(=O)c2nccn2C)c2ccccc2n1.
What is the InChIKey of 1-(2-methyl-2,3-dihydroindol-1-yl)-2-[4-(1-methylimidazole-2-carbonyl)quinolin-2-yl]sulfanylethanone?
The InChIKey is ZZUKGVKJKRWMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O2S/c1-16-13-17-7-3-6-10-21(17)29(16)23(30)15-32-22-14-19(18-8-4-5-9-20(18)27-22)24(31)25-26-11-12-28(25)2/h3-12,14,16H,13,15H2,1-2H3.
What are the key properties of 1-(2-methyl-2,3-dihydroindol-1-yl)-2-[4-(1-methylimidazole-2-carbonyl)quinolin-2-yl]sulfanylethanone?
1-(2-methyl-2,3-dihydroindol-1-yl)-2-[4-(1-methylimidazole-2-carbonyl)quinolin-2-yl]sulfanylethanone has a molecular weight of 442.54 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-2,3-dihydroindol-1-yl)-2-[4-(1-methylimidazole-2-carbonyl)quinolin-2-yl]sulfanylethanone is sourced from PubChem (CID 4880872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).