3-[3-(6-bromo-1-propan-2-ylsulfonyl-2,3-dihydroindol-4-yl)-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one

C21H25BrN2O4S — CID 159331488

IUPAC3-[3-(6-bromo-1-propan-2-ylsulfonyl-2,3-dihydroindol-4-yl)-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one
SMILESCc1cc(C)c(CCC(=O)c2cc(Br)cc3c2CCN3S(=O)(=O)C(C)C)c(=O)[nH]1
InChIInChI=1S/C21H25BrN2O4S/c1-12(2)29(27,28)24-8-7-17-18(10-15(22)11-19(17)24)20(25)6-5-16-13(3)9-14(4)23-21(16)26/h9-12H,5-8H2,1-4H3,(H,23,26)
InChIKeyRQKMULCROGSQQT-UHFFFAOYSA-N
MW481.41 g/mol
LogP3.67
Rot. Bonds6

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

3-[3-(6-bromo-1-propan-2-ylsulfonyl-2,3-dihydroindol-4-yl)-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one (PubChem CID 159331488) has the molecular formula C21H25BrN2O4S and a molecular weight of 481.41 g/mol. Its IUPAC name is 3-[3-(6-bromo-1-propan-2-ylsulfonyl-2,3-dihydroindol-4-yl)-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[3-(6-bromo-1-propan-2-ylsulfonyl-2,3-dihydroindol-4-yl)-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one
PubChem CID159331488
Molecular FormulaC21H25BrN2O4S
Molecular Weight481.41 g/mol
Exact Mass480.07
IUPAC Name3-[3-(6-bromo-1-propan-2-ylsulfonyl-2,3-dihydroindol-4-yl)-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one
SMILESCc1cc(C)c(CCC(=O)c2cc(Br)cc3c2CCN3S(=O)(=O)C(C)C)c(=O)[nH]1
InChIInChI=1S/C21H25BrN2O4S/c1-12(2)29(27,28)24-8-7-17-18(10-15(22)11-19(17)24)20(25)6-5-16-13(3)9-14(4)23-21(16)26/h9-12H,5-8H2,1-4H3,(H,23,26)
InChIKeyRQKMULCROGSQQT-UHFFFAOYSA-N
XLogP3.67
TPSA87.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.41
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(6-bromo-1-propan-2-ylsulfonyl-2,3-dihydroindol-4-yl)-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one?
The IUPAC name of 3-[3-(6-bromo-1-propan-2-ylsulfonyl-2,3-dihydroindol-4-yl)-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one (CID 159331488) is 3-[3-(6-bromo-1-propan-2-ylsulfonyl-2,3-dihydroindol-4-yl)-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one.
What is the SMILES notation for 3-[3-(6-bromo-1-propan-2-ylsulfonyl-2,3-dihydroindol-4-yl)-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one?
The canonical SMILES for 3-[3-(6-bromo-1-propan-2-ylsulfonyl-2,3-dihydroindol-4-yl)-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one is Cc1cc(C)c(CCC(=O)c2cc(Br)cc3c2CCN3S(=O)(=O)C(C)C)c(=O)[nH]1.
What is the InChIKey of 3-[3-(6-bromo-1-propan-2-ylsulfonyl-2,3-dihydroindol-4-yl)-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one?
The InChIKey is RQKMULCROGSQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O4S/c1-12(2)29(27,28)24-8-7-17-18(10-15(22)11-19(17)24)20(25)6-5-16-13(3)9-14(4)23-21(16)26/h9-12H,5-8H2,1-4H3,(H,23,26).
What are the key properties of 3-[3-(6-bromo-1-propan-2-ylsulfonyl-2,3-dihydroindol-4-yl)-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one?
3-[3-(6-bromo-1-propan-2-ylsulfonyl-2,3-dihydroindol-4-yl)-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one has a molecular weight of 481.41 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(6-bromo-1-propan-2-ylsulfonyl-2,3-dihydroindol-4-yl)-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one is sourced from PubChem (CID 159331488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).