3-[3-[6-bromo-3-methyl-1-(oxan-4-ylsulfonyl)-2,3-dihydroindol-4-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one

C24H29BrN2O6S — CID 158915334

IUPAC3-[3-[6-bromo-3-methyl-1-(oxan-4-ylsulfonyl)-2,3-dihydroindol-4-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one
SMILESCOc1cc(C)[nH]c(=O)c1CCC(=O)c1cc(Br)cc2c1C(C)CN2S(=O)(=O)C1CCOCC1
InChIInChI=1S/C24H29BrN2O6S/c1-14-13-27(34(30,31)17-6-8-33-9-7-17)20-12-16(25)11-19(23(14)20)21(28)5-4-18-22(32-3)10-15(2)26-24(18)29/h10-12,14,17H,4-9,13H2,1-3H3,(H,26,29)
InChIKeyFKYCANCYRFXKRO-UHFFFAOYSA-N
MW553.48 g/mol
LogP3.70
Rot. Bonds7

About 3-[3-[6-bromo-3-methyl-1-(oxan-4-ylsulfonyl)-2,3-dihydroindol-4-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one

3-[3-[6-bromo-3-methyl-1-(oxan-4-ylsulfonyl)-2,3-dihydroindol-4-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one (PubChem CID 158915334) has the molecular formula C24H29BrN2O6S and a molecular weight of 553.48 g/mol. Its IUPAC name is 3-[3-[6-bromo-3-methyl-1-(oxan-4-ylsulfonyl)-2,3-dihydroindol-4-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[3-[6-bromo-3-methyl-1-(oxan-4-ylsulfonyl)-2,3-dihydroindol-4-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one
PubChem CID158915334
Molecular FormulaC24H29BrN2O6S
Molecular Weight553.48 g/mol
Exact Mass552.09
IUPAC Name3-[3-[6-bromo-3-methyl-1-(oxan-4-ylsulfonyl)-2,3-dihydroindol-4-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one
SMILESCOc1cc(C)[nH]c(=O)c1CCC(=O)c1cc(Br)cc2c1C(C)CN2S(=O)(=O)C1CCOCC1
InChIInChI=1S/C24H29BrN2O6S/c1-14-13-27(34(30,31)17-6-8-33-9-7-17)20-12-16(25)11-19(23(14)20)21(28)5-4-18-22(32-3)10-15(2)26-24(18)29/h10-12,14,17H,4-9,13H2,1-3H3,(H,26,29)
InChIKeyFKYCANCYRFXKRO-UHFFFAOYSA-N
XLogP3.70
TPSA105.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.48
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[3-[6-bromo-3-methyl-1-(oxan-4-ylsulfonyl)-2,3-dihydroindol-4-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[6-bromo-3-methyl-1-(oxan-4-ylsulfonyl)-2,3-dihydroindol-4-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one?
The IUPAC name of 3-[3-[6-bromo-3-methyl-1-(oxan-4-ylsulfonyl)-2,3-dihydroindol-4-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one (CID 158915334) is 3-[3-[6-bromo-3-methyl-1-(oxan-4-ylsulfonyl)-2,3-dihydroindol-4-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one.
What is the SMILES notation for 3-[3-[6-bromo-3-methyl-1-(oxan-4-ylsulfonyl)-2,3-dihydroindol-4-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one?
The canonical SMILES for 3-[3-[6-bromo-3-methyl-1-(oxan-4-ylsulfonyl)-2,3-dihydroindol-4-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one is COc1cc(C)[nH]c(=O)c1CCC(=O)c1cc(Br)cc2c1C(C)CN2S(=O)(=O)C1CCOCC1.
What is the InChIKey of 3-[3-[6-bromo-3-methyl-1-(oxan-4-ylsulfonyl)-2,3-dihydroindol-4-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one?
The InChIKey is FKYCANCYRFXKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BrN2O6S/c1-14-13-27(34(30,31)17-6-8-33-9-7-17)20-12-16(25)11-19(23(14)20)21(28)5-4-18-22(32-3)10-15(2)26-24(18)29/h10-12,14,17H,4-9,13H2,1-3H3,(H,26,29).
What are the key properties of 3-[3-[6-bromo-3-methyl-1-(oxan-4-ylsulfonyl)-2,3-dihydroindol-4-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one?
3-[3-[6-bromo-3-methyl-1-(oxan-4-ylsulfonyl)-2,3-dihydroindol-4-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one has a molecular weight of 553.48 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[6-bromo-3-methyl-1-(oxan-4-ylsulfonyl)-2,3-dihydroindol-4-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one is sourced from PubChem (CID 158915334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).