1-(2-hydroxyethyl)-3,3-dimethyl-6-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)indol-2-one;1,3,3-trimethyl-6-(4-pyridin-3-ylimidazol-1-yl)indol-2-one

C38H36N8O4 — CID 118526190

IUPAC1-(2-hydroxyethyl)-3,3-dimethyl-6-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)indol-2-one;1,3,3-trimethyl-6-(4-pyridin-3-ylimidazol-1-yl)indol-2-one
SMILESCC1(C)C(=O)N(CCO)c2cc(-c3nnc(-c4ccncc4)o3)ccc21.CN1C(=O)C(C)(C)c2ccc(-n3cnc(-c4cccnc4)c3)cc21
InChIInChI=1S/C19H18N4O3.C19H18N4O/c1-19(2)14-4-3-13(11-15(14)23(9-10-24)18(19)25)17-22-21-16(26-17)12-5-7-20-8-6-12;1-19(2)15-7-6-14(9-17(15)22(3)18(19)24)23-11-16(21-12-23)13-5-4-8-20-10-13/h3-8,11,24H,9-10H2,1-2H3;4-12H,1-3H3
InChIKeyKTUMAQGRAWZZAM-UHFFFAOYSA-N
MW668.76 g/mol
LogP5.60
Rot. Bonds6

About 1-(2-hydroxyethyl)-3,3-dimethyl-6-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)indol-2-one;1,3,3-trimethyl-6-(4-pyridin-3-ylimidazol-1-yl)indol-2-one

1-(2-hydroxyethyl)-3,3-dimethyl-6-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)indol-2-one;1,3,3-trimethyl-6-(4-pyridin-3-ylimidazol-1-yl)indol-2-one (PubChem CID 118526190) has the molecular formula C38H36N8O4 and a molecular weight of 668.76 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-3,3-dimethyl-6-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)indol-2-one;1,3,3-trimethyl-6-(4-pyridin-3-ylimidazol-1-yl)indol-2-one.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-3,3-dimethyl-6-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)indol-2-one;1,3,3-trimethyl-6-(4-pyridin-3-ylimidazol-1-yl)indol-2-one
PubChem CID118526190
Molecular FormulaC38H36N8O4
Molecular Weight668.76 g/mol
Exact Mass668.29
IUPAC Name1-(2-hydroxyethyl)-3,3-dimethyl-6-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)indol-2-one;1,3,3-trimethyl-6-(4-pyridin-3-ylimidazol-1-yl)indol-2-one
SMILESCC1(C)C(=O)N(CCO)c2cc(-c3nnc(-c4ccncc4)o3)ccc21.CN1C(=O)C(C)(C)c2ccc(-n3cnc(-c4cccnc4)c3)cc21
InChIInChI=1S/C19H18N4O3.C19H18N4O/c1-19(2)14-4-3-13(11-15(14)23(9-10-24)18(19)25)17-22-21-16(26-17)12-5-7-20-8-6-12;1-19(2)15-7-6-14(9-17(15)22(3)18(19)24)23-11-16(21-12-23)13-5-4-8-20-10-13/h3-8,11,24H,9-10H2,1-2H3;4-12H,1-3H3
InChIKeyKTUMAQGRAWZZAM-UHFFFAOYSA-N
XLogP5.60
TPSA143.37 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.76
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-3,3-dimethyl-6-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)indol-2-one;1,3,3-trimethyl-6-(4-pyridin-3-ylimidazol-1-yl)indol-2-one?
The IUPAC name of 1-(2-hydroxyethyl)-3,3-dimethyl-6-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)indol-2-one;1,3,3-trimethyl-6-(4-pyridin-3-ylimidazol-1-yl)indol-2-one (CID 118526190) is 1-(2-hydroxyethyl)-3,3-dimethyl-6-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)indol-2-one;1,3,3-trimethyl-6-(4-pyridin-3-ylimidazol-1-yl)indol-2-one.
What is the SMILES notation for 1-(2-hydroxyethyl)-3,3-dimethyl-6-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)indol-2-one;1,3,3-trimethyl-6-(4-pyridin-3-ylimidazol-1-yl)indol-2-one?
The canonical SMILES for 1-(2-hydroxyethyl)-3,3-dimethyl-6-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)indol-2-one;1,3,3-trimethyl-6-(4-pyridin-3-ylimidazol-1-yl)indol-2-one is CC1(C)C(=O)N(CCO)c2cc(-c3nnc(-c4ccncc4)o3)ccc21.CN1C(=O)C(C)(C)c2ccc(-n3cnc(-c4cccnc4)c3)cc21.
What is the InChIKey of 1-(2-hydroxyethyl)-3,3-dimethyl-6-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)indol-2-one;1,3,3-trimethyl-6-(4-pyridin-3-ylimidazol-1-yl)indol-2-one?
The InChIKey is KTUMAQGRAWZZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3.C19H18N4O/c1-19(2)14-4-3-13(11-15(14)23(9-10-24)18(19)25)17-22-21-16(26-17)12-5-7-20-8-6-12;1-19(2)15-7-6-14(9-17(15)22(3)18(19)24)23-11-16(21-12-23)13-5-4-8-20-10-13/h3-8,11,24H,9-10H2,1-2H3;4-12H,1-3H3.
What are the key properties of 1-(2-hydroxyethyl)-3,3-dimethyl-6-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)indol-2-one;1,3,3-trimethyl-6-(4-pyridin-3-ylimidazol-1-yl)indol-2-one?
1-(2-hydroxyethyl)-3,3-dimethyl-6-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)indol-2-one;1,3,3-trimethyl-6-(4-pyridin-3-ylimidazol-1-yl)indol-2-one has a molecular weight of 668.76 g/mol, XLogP of 5.60, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-3,3-dimethyl-6-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)indol-2-one;1,3,3-trimethyl-6-(4-pyridin-3-ylimidazol-1-yl)indol-2-one is sourced from PubChem (CID 118526190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).