3-[5-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]pyrrolo[2,3-b]pyridin-1-yl]propanoic acid

C23H26N6O3 — CID 46239550

IUPAC3-[5-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]pyrrolo[2,3-b]pyridin-1-yl]propanoic acid
SMILESCCn1nc(-c2nc(-c3cnc4c(ccn4CCC(=O)O)c3)no2)c2c1CC(C)(C)CC2
InChIInChI=1S/C23H26N6O3/c1-4-29-17-12-23(2,3)8-5-16(17)19(26-29)22-25-20(27-32-22)15-11-14-6-9-28(10-7-18(30)31)21(14)24-13-15/h6,9,11,13H,4-5,7-8,10,12H2,1-3H3,(H,30,31)
InChIKeySBXIJPZGZYZKEC-UHFFFAOYSA-N
MW434.50 g/mol
LogP3.96
Rot. Bonds6

About 3-[5-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]pyrrolo[2,3-b]pyridin-1-yl]propanoic acid

3-[5-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]pyrrolo[2,3-b]pyridin-1-yl]propanoic acid (PubChem CID 46239550) has the molecular formula C23H26N6O3 and a molecular weight of 434.50 g/mol. Its IUPAC name is 3-[5-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]pyrrolo[2,3-b]pyridin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]pyrrolo[2,3-b]pyridin-1-yl]propanoic acid
PubChem CID46239550
Molecular FormulaC23H26N6O3
Molecular Weight434.50 g/mol
Exact Mass434.21
IUPAC Name3-[5-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]pyrrolo[2,3-b]pyridin-1-yl]propanoic acid
SMILESCCn1nc(-c2nc(-c3cnc4c(ccn4CCC(=O)O)c3)no2)c2c1CC(C)(C)CC2
InChIInChI=1S/C23H26N6O3/c1-4-29-17-12-23(2,3)8-5-16(17)19(26-29)22-25-20(27-32-22)15-11-14-6-9-28(10-7-18(30)31)21(14)24-13-15/h6,9,11,13H,4-5,7-8,10,12H2,1-3H3,(H,30,31)
InChIKeySBXIJPZGZYZKEC-UHFFFAOYSA-N
XLogP3.96
TPSA111.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[5-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]pyrrolo[2,3-b]pyridin-1-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]pyrrolo[2,3-b]pyridin-1-yl]propanoic acid?
The IUPAC name of 3-[5-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]pyrrolo[2,3-b]pyridin-1-yl]propanoic acid (CID 46239550) is 3-[5-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]pyrrolo[2,3-b]pyridin-1-yl]propanoic acid.
What is the SMILES notation for 3-[5-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]pyrrolo[2,3-b]pyridin-1-yl]propanoic acid?
The canonical SMILES for 3-[5-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]pyrrolo[2,3-b]pyridin-1-yl]propanoic acid is CCn1nc(-c2nc(-c3cnc4c(ccn4CCC(=O)O)c3)no2)c2c1CC(C)(C)CC2.
What is the InChIKey of 3-[5-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]pyrrolo[2,3-b]pyridin-1-yl]propanoic acid?
The InChIKey is SBXIJPZGZYZKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O3/c1-4-29-17-12-23(2,3)8-5-16(17)19(26-29)22-25-20(27-32-22)15-11-14-6-9-28(10-7-18(30)31)21(14)24-13-15/h6,9,11,13H,4-5,7-8,10,12H2,1-3H3,(H,30,31).
What are the key properties of 3-[5-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]pyrrolo[2,3-b]pyridin-1-yl]propanoic acid?
3-[5-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]pyrrolo[2,3-b]pyridin-1-yl]propanoic acid has a molecular weight of 434.50 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]pyrrolo[2,3-b]pyridin-1-yl]propanoic acid is sourced from PubChem (CID 46239550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).