4-methyl-1-[2-[5-[(6-methylsulfonyl-3-pyridinyl)oxy]-7-(oxan-4-yloxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]pentan-2-one

C28H33N3O6S2 — CID 58081063

IUPAC4-methyl-1-[2-[5-[(6-methylsulfonyl-3-pyridinyl)oxy]-7-(oxan-4-yloxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]pentan-2-one
SMILESCC(C)CC(=O)CC1CN=C(c2cc3cc(Oc4ccc(S(C)(=O)=O)nc4)cc(OC4CCOCC4)c3[nH]2)S1
InChIInChI=1S/C28H33N3O6S2/c1-17(2)10-19(32)13-23-16-30-28(38-23)24-12-18-11-22(36-21-4-5-26(29-15-21)39(3,33)34)14-25(27(18)31-24)37-20-6-8-35-9-7-20/h4-5,11-12,14-15,17,20,23,31H,6-10,13,16H2,1-3H3
InChIKeyZWQXVJDZPAMBIM-UHFFFAOYSA-N
MW571.72 g/mol
LogP5.18
Rot. Bonds10

About 4-methyl-1-[2-[5-[(6-methylsulfonyl-3-pyridinyl)oxy]-7-(oxan-4-yloxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]pentan-2-one

4-methyl-1-[2-[5-[(6-methylsulfonyl-3-pyridinyl)oxy]-7-(oxan-4-yloxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]pentan-2-one (PubChem CID 58081063) has the molecular formula C28H33N3O6S2 and a molecular weight of 571.72 g/mol. Its IUPAC name is 4-methyl-1-[2-[5-[(6-methylsulfonyl-3-pyridinyl)oxy]-7-(oxan-4-yloxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]pentan-2-one.

Molecular Properties

Compound Name4-methyl-1-[2-[5-[(6-methylsulfonyl-3-pyridinyl)oxy]-7-(oxan-4-yloxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]pentan-2-one
PubChem CID58081063
Molecular FormulaC28H33N3O6S2
Molecular Weight571.72 g/mol
Exact Mass571.18
IUPAC Name4-methyl-1-[2-[5-[(6-methylsulfonyl-3-pyridinyl)oxy]-7-(oxan-4-yloxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]pentan-2-one
SMILESCC(C)CC(=O)CC1CN=C(c2cc3cc(Oc4ccc(S(C)(=O)=O)nc4)cc(OC4CCOCC4)c3[nH]2)S1
InChIInChI=1S/C28H33N3O6S2/c1-17(2)10-19(32)13-23-16-30-28(38-23)24-12-18-11-22(36-21-4-5-26(29-15-21)39(3,33)34)14-25(27(18)31-24)37-20-6-8-35-9-7-20/h4-5,11-12,14-15,17,20,23,31H,6-10,13,16H2,1-3H3
InChIKeyZWQXVJDZPAMBIM-UHFFFAOYSA-N
XLogP5.18
TPSA119.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.72
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-methyl-1-[2-[5-[(6-methylsulfonyl-3-pyridinyl)oxy]-7-(oxan-4-yloxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]pentan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[2-[5-[(6-methylsulfonyl-3-pyridinyl)oxy]-7-(oxan-4-yloxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]pentan-2-one?
The IUPAC name of 4-methyl-1-[2-[5-[(6-methylsulfonyl-3-pyridinyl)oxy]-7-(oxan-4-yloxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]pentan-2-one (CID 58081063) is 4-methyl-1-[2-[5-[(6-methylsulfonyl-3-pyridinyl)oxy]-7-(oxan-4-yloxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]pentan-2-one.
What is the SMILES notation for 4-methyl-1-[2-[5-[(6-methylsulfonyl-3-pyridinyl)oxy]-7-(oxan-4-yloxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]pentan-2-one?
The canonical SMILES for 4-methyl-1-[2-[5-[(6-methylsulfonyl-3-pyridinyl)oxy]-7-(oxan-4-yloxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]pentan-2-one is CC(C)CC(=O)CC1CN=C(c2cc3cc(Oc4ccc(S(C)(=O)=O)nc4)cc(OC4CCOCC4)c3[nH]2)S1.
What is the InChIKey of 4-methyl-1-[2-[5-[(6-methylsulfonyl-3-pyridinyl)oxy]-7-(oxan-4-yloxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]pentan-2-one?
The InChIKey is ZWQXVJDZPAMBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O6S2/c1-17(2)10-19(32)13-23-16-30-28(38-23)24-12-18-11-22(36-21-4-5-26(29-15-21)39(3,33)34)14-25(27(18)31-24)37-20-6-8-35-9-7-20/h4-5,11-12,14-15,17,20,23,31H,6-10,13,16H2,1-3H3.
What are the key properties of 4-methyl-1-[2-[5-[(6-methylsulfonyl-3-pyridinyl)oxy]-7-(oxan-4-yloxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]pentan-2-one?
4-methyl-1-[2-[5-[(6-methylsulfonyl-3-pyridinyl)oxy]-7-(oxan-4-yloxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]pentan-2-one has a molecular weight of 571.72 g/mol, XLogP of 5.18, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[2-[5-[(6-methylsulfonyl-3-pyridinyl)oxy]-7-(oxan-4-yloxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]pentan-2-one is sourced from PubChem (CID 58081063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).