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

C23H29BrN2O4S — CID 159790764

IUPAC3-[3-(6-bromo-1-tert-butylsulfinyl-3-methyl-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)C(C)(C)C
InChIInChI=1S/C23H29BrN2O4S/c1-13-12-26(31(29)23(3,4)5)18-11-15(24)10-17(21(13)18)19(27)8-7-16-20(30-6)9-14(2)25-22(16)28/h9-11,13H,7-8,12H2,1-6H3,(H,25,28)
InChIKeyOEGMZGCTTZRJPF-UHFFFAOYSA-N
MW509.47 g/mol
LogP4.66
Rot. Bonds6

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

3-[3-(6-bromo-1-tert-butylsulfinyl-3-methyl-2,3-dihydroindol-4-yl)-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one (PubChem CID 159790764) has the molecular formula C23H29BrN2O4S and a molecular weight of 509.47 g/mol. Its IUPAC name is 3-[3-(6-bromo-1-tert-butylsulfinyl-3-methyl-2,3-dihydroindol-4-yl)-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[3-(6-bromo-1-tert-butylsulfinyl-3-methyl-2,3-dihydroindol-4-yl)-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one
PubChem CID159790764
Molecular FormulaC23H29BrN2O4S
Molecular Weight509.47 g/mol
Exact Mass508.10
IUPAC Name3-[3-(6-bromo-1-tert-butylsulfinyl-3-methyl-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)C(C)(C)C
InChIInChI=1S/C23H29BrN2O4S/c1-13-12-26(31(29)23(3,4)5)18-11-15(24)10-17(21(13)18)19(27)8-7-16-20(30-6)9-14(2)25-22(16)28/h9-11,13H,7-8,12H2,1-6H3,(H,25,28)
InChIKeyOEGMZGCTTZRJPF-UHFFFAOYSA-N
XLogP4.66
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.47
LogP ≤ 54.66
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-tert-butylsulfinyl-3-methyl-2,3-dihydroindol-4-yl)-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one?
The IUPAC name of 3-[3-(6-bromo-1-tert-butylsulfinyl-3-methyl-2,3-dihydroindol-4-yl)-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one (CID 159790764) is 3-[3-(6-bromo-1-tert-butylsulfinyl-3-methyl-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-1-tert-butylsulfinyl-3-methyl-2,3-dihydroindol-4-yl)-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one?
The canonical SMILES for 3-[3-(6-bromo-1-tert-butylsulfinyl-3-methyl-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)C(C)(C)C.
What is the InChIKey of 3-[3-(6-bromo-1-tert-butylsulfinyl-3-methyl-2,3-dihydroindol-4-yl)-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one?
The InChIKey is OEGMZGCTTZRJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrN2O4S/c1-13-12-26(31(29)23(3,4)5)18-11-15(24)10-17(21(13)18)19(27)8-7-16-20(30-6)9-14(2)25-22(16)28/h9-11,13H,7-8,12H2,1-6H3,(H,25,28).
What are the key properties of 3-[3-(6-bromo-1-tert-butylsulfinyl-3-methyl-2,3-dihydroindol-4-yl)-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one?
3-[3-(6-bromo-1-tert-butylsulfinyl-3-methyl-2,3-dihydroindol-4-yl)-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one has a molecular weight of 509.47 g/mol, XLogP of 4.66, 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-tert-butylsulfinyl-3-methyl-2,3-dihydroindol-4-yl)-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one is sourced from PubChem (CID 159790764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).