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

C22H27BrN2O5S — CID 159624626

IUPAC3-[3-(6-bromo-3-methyl-1-propan-2-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)C(C)C
InChIInChI=1S/C22H27BrN2O5S/c1-12(2)31(28,29)25-11-13(3)21-17(9-15(23)10-18(21)25)19(26)7-6-16-20(30-5)8-14(4)24-22(16)27/h8-10,12-13H,6-7,11H2,1-5H3,(H,24,27)
InChIKeyLBGUKKVILHAMDU-UHFFFAOYSA-N
MW511.44 g/mol
LogP3.93
Rot. Bonds7

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

3-[3-(6-bromo-3-methyl-1-propan-2-ylsulfonyl-2,3-dihydroindol-4-yl)-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one (PubChem CID 159624626) has the molecular formula C22H27BrN2O5S and a molecular weight of 511.44 g/mol. Its IUPAC name is 3-[3-(6-bromo-3-methyl-1-propan-2-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-propan-2-ylsulfonyl-2,3-dihydroindol-4-yl)-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one
PubChem CID159624626
Molecular FormulaC22H27BrN2O5S
Molecular Weight511.44 g/mol
Exact Mass510.08
IUPAC Name3-[3-(6-bromo-3-methyl-1-propan-2-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)C(C)C
InChIInChI=1S/C22H27BrN2O5S/c1-12(2)31(28,29)25-11-13(3)21-17(9-15(23)10-18(21)25)19(26)7-6-16-20(30-5)8-14(4)24-22(16)27/h8-10,12-13H,6-7,11H2,1-5H3,(H,24,27)
InChIKeyLBGUKKVILHAMDU-UHFFFAOYSA-N
XLogP3.93
TPSA96.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.44
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(6-bromo-3-methyl-1-propan-2-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-propan-2-ylsulfonyl-2,3-dihydroindol-4-yl)-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one (CID 159624626) is 3-[3-(6-bromo-3-methyl-1-propan-2-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-propan-2-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-propan-2-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)C(C)C.
What is the InChIKey of 3-[3-(6-bromo-3-methyl-1-propan-2-ylsulfonyl-2,3-dihydroindol-4-yl)-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one?
The InChIKey is LBGUKKVILHAMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN2O5S/c1-12(2)31(28,29)25-11-13(3)21-17(9-15(23)10-18(21)25)19(26)7-6-16-20(30-5)8-14(4)24-22(16)27/h8-10,12-13H,6-7,11H2,1-5H3,(H,24,27).
What are the key properties of 3-[3-(6-bromo-3-methyl-1-propan-2-ylsulfonyl-2,3-dihydroindol-4-yl)-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one?
3-[3-(6-bromo-3-methyl-1-propan-2-ylsulfonyl-2,3-dihydroindol-4-yl)-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one has a molecular weight of 511.44 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(6-bromo-3-methyl-1-propan-2-ylsulfonyl-2,3-dihydroindol-4-yl)-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one is sourced from PubChem (CID 159624626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).