6-[4-(1-hydroxyethyl)imidazol-1-yl]-1,3,3-trimethylindol-2-one;6-[2-(hydroxymethyl)-1,3-oxazol-5-yl]-1,3,3-trimethylindol-2-one

C31H35N5O5 — CID 157445416

IUPAC6-[4-(1-hydroxyethyl)imidazol-1-yl]-1,3,3-trimethylindol-2-one;6-[2-(hydroxymethyl)-1,3-oxazol-5-yl]-1,3,3-trimethylindol-2-one
SMILESCC(O)c1cn(-c2ccc3c(c2)N(C)C(=O)C3(C)C)cn1.CN1C(=O)C(C)(C)c2ccc(-c3cnc(CO)o3)cc21
InChIInChI=1S/C16H19N3O2.C15H16N2O3/c1-10(20)13-8-19(9-17-13)11-5-6-12-14(7-11)18(4)15(21)16(12,2)3;1-15(2)10-5-4-9(6-11(10)17(3)14(15)19)12-7-16-13(8-18)20-12/h5-10,20H,1-4H3;4-7,18H,8H2,1-3H3
InChIKeyBSDVHTUUMIXCGD-UHFFFAOYSA-N
MW557.65 g/mol
LogP4.27
Rot. Bonds4

About 6-[4-(1-hydroxyethyl)imidazol-1-yl]-1,3,3-trimethylindol-2-one;6-[2-(hydroxymethyl)-1,3-oxazol-5-yl]-1,3,3-trimethylindol-2-one

6-[4-(1-hydroxyethyl)imidazol-1-yl]-1,3,3-trimethylindol-2-one;6-[2-(hydroxymethyl)-1,3-oxazol-5-yl]-1,3,3-trimethylindol-2-one (PubChem CID 157445416) has the molecular formula C31H35N5O5 and a molecular weight of 557.65 g/mol. Its IUPAC name is 6-[4-(1-hydroxyethyl)imidazol-1-yl]-1,3,3-trimethylindol-2-one;6-[2-(hydroxymethyl)-1,3-oxazol-5-yl]-1,3,3-trimethylindol-2-one.

Molecular Properties

Compound Name6-[4-(1-hydroxyethyl)imidazol-1-yl]-1,3,3-trimethylindol-2-one;6-[2-(hydroxymethyl)-1,3-oxazol-5-yl]-1,3,3-trimethylindol-2-one
PubChem CID157445416
Molecular FormulaC31H35N5O5
Molecular Weight557.65 g/mol
Exact Mass557.26
IUPAC Name6-[4-(1-hydroxyethyl)imidazol-1-yl]-1,3,3-trimethylindol-2-one;6-[2-(hydroxymethyl)-1,3-oxazol-5-yl]-1,3,3-trimethylindol-2-one
SMILESCC(O)c1cn(-c2ccc3c(c2)N(C)C(=O)C3(C)C)cn1.CN1C(=O)C(C)(C)c2ccc(-c3cnc(CO)o3)cc21
InChIInChI=1S/C16H19N3O2.C15H16N2O3/c1-10(20)13-8-19(9-17-13)11-5-6-12-14(7-11)18(4)15(21)16(12,2)3;1-15(2)10-5-4-9(6-11(10)17(3)14(15)19)12-7-16-13(8-18)20-12/h5-10,20H,1-4H3;4-7,18H,8H2,1-3H3
InChIKeyBSDVHTUUMIXCGD-UHFFFAOYSA-N
XLogP4.27
TPSA124.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.65
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[4-(1-hydroxyethyl)imidazol-1-yl]-1,3,3-trimethylindol-2-one;6-[2-(hydroxymethyl)-1,3-oxazol-5-yl]-1,3,3-trimethylindol-2-one with MolForge

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Related Compounds

3,3-dimethyl-6-[4-(trifluoromethyl)imidazol-1-yl]-1H-indol-2-one;6-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethyl-1H-indol-2-one
CID 159822240
1-Cyclopropyl-3,3-dimethyl-6-[5-(2-methyl-4-pyridinyl)-1,3-oxazol-2-yl]indol-2-one;1,3,3-trimethyl-6-(4-pyridin-4-ylimidazol-1-yl)indol-2-one
CID 118526036
3,3-Dimethyl-1-(oxetan-3-yl)-6-(4-pyridin-3-ylimidazol-1-yl)indol-2-one;1,3,3-trimethyl-6-(4-methyl-2-pyridin-3-yl-1,3-oxazol-5-yl)indol-2-one
CID 118526063
3,3-Dimethyl-1-(1-methylimidazol-4-yl)-6-(2-methyl-1,3-oxazol-5-yl)indol-2-one
CID 118613964
1-Cyclopropyl-3,3-dimethyl-6-[5-(oxetan-3-yl)-1,3,4-oxadiazol-2-yl]indol-2-one;1-cyclopropyl-6-[4-(1-hydroxyethyl)imidazol-1-yl]-3,3-dimethylindol-2-one
CID 159090239
3,3-dimethyl-6-(2-methyl-1,3-oxazol-5-yl)-1H-indol-2-one;6-(2,5-dimethylpyrazol-3-yl)-3,3-dimethyl-1H-indol-2-one;6-(4-ethylimidazol-1-yl)-3,3-dimethyl-1H-indol-2-one
CID 160343557
1-Cyclopropyl-3,3-dimethyl-6-[2-(6-methyl-3-pyridinyl)-1,3-oxazol-5-yl]indol-2-one;3,3-dimethyl-1-(oxetan-3-yl)-6-(4-pyridin-4-ylimidazol-1-yl)indol-2-one
CID 161578026

Frequently Asked Questions

What is the IUPAC name of 6-[4-(1-hydroxyethyl)imidazol-1-yl]-1,3,3-trimethylindol-2-one;6-[2-(hydroxymethyl)-1,3-oxazol-5-yl]-1,3,3-trimethylindol-2-one?
The IUPAC name of 6-[4-(1-hydroxyethyl)imidazol-1-yl]-1,3,3-trimethylindol-2-one;6-[2-(hydroxymethyl)-1,3-oxazol-5-yl]-1,3,3-trimethylindol-2-one (CID 157445416) is 6-[4-(1-hydroxyethyl)imidazol-1-yl]-1,3,3-trimethylindol-2-one;6-[2-(hydroxymethyl)-1,3-oxazol-5-yl]-1,3,3-trimethylindol-2-one.
What is the SMILES notation for 6-[4-(1-hydroxyethyl)imidazol-1-yl]-1,3,3-trimethylindol-2-one;6-[2-(hydroxymethyl)-1,3-oxazol-5-yl]-1,3,3-trimethylindol-2-one?
The canonical SMILES for 6-[4-(1-hydroxyethyl)imidazol-1-yl]-1,3,3-trimethylindol-2-one;6-[2-(hydroxymethyl)-1,3-oxazol-5-yl]-1,3,3-trimethylindol-2-one is CC(O)c1cn(-c2ccc3c(c2)N(C)C(=O)C3(C)C)cn1.CN1C(=O)C(C)(C)c2ccc(-c3cnc(CO)o3)cc21.
What is the InChIKey of 6-[4-(1-hydroxyethyl)imidazol-1-yl]-1,3,3-trimethylindol-2-one;6-[2-(hydroxymethyl)-1,3-oxazol-5-yl]-1,3,3-trimethylindol-2-one?
The InChIKey is BSDVHTUUMIXCGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2.C15H16N2O3/c1-10(20)13-8-19(9-17-13)11-5-6-12-14(7-11)18(4)15(21)16(12,2)3;1-15(2)10-5-4-9(6-11(10)17(3)14(15)19)12-7-16-13(8-18)20-12/h5-10,20H,1-4H3;4-7,18H,8H2,1-3H3.
What are the key properties of 6-[4-(1-hydroxyethyl)imidazol-1-yl]-1,3,3-trimethylindol-2-one;6-[2-(hydroxymethyl)-1,3-oxazol-5-yl]-1,3,3-trimethylindol-2-one?
6-[4-(1-hydroxyethyl)imidazol-1-yl]-1,3,3-trimethylindol-2-one;6-[2-(hydroxymethyl)-1,3-oxazol-5-yl]-1,3,3-trimethylindol-2-one has a molecular weight of 557.65 g/mol, XLogP of 4.27, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(1-hydroxyethyl)imidazol-1-yl]-1,3,3-trimethylindol-2-one;6-[2-(hydroxymethyl)-1,3-oxazol-5-yl]-1,3,3-trimethylindol-2-one is sourced from PubChem (CID 157445416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).