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

C24H27N5O3 — CID 58559039

IUPAC3-[5-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid
SMILESCCn1nc(-c2nc(-c3ccc4c(ccn4CCC(=O)O)c3)no2)c2c1CC(C)(C)CC2
InChIInChI=1S/C24H27N5O3/c1-4-29-19-14-24(2,3)10-7-17(19)21(26-29)23-25-22(27-32-23)16-5-6-18-15(13-16)8-11-28(18)12-9-20(30)31/h5-6,8,11,13H,4,7,9-10,12,14H2,1-3H3,(H,30,31)
InChIKeyLKKFGWBDUWVYHH-UHFFFAOYSA-N
MW433.51 g/mol
LogP4.56
Rot. Bonds6

About 3-[5-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]indol-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]indol-1-yl]propanoic acid (PubChem CID 58559039) has the molecular formula C24H27N5O3 and a molecular weight of 433.51 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]indol-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]indol-1-yl]propanoic acid
PubChem CID58559039
Molecular FormulaC24H27N5O3
Molecular Weight433.51 g/mol
Exact Mass433.21
IUPAC Name3-[5-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid
SMILESCCn1nc(-c2nc(-c3ccc4c(ccn4CCC(=O)O)c3)no2)c2c1CC(C)(C)CC2
InChIInChI=1S/C24H27N5O3/c1-4-29-19-14-24(2,3)10-7-17(19)21(26-29)23-25-22(27-32-23)16-5-6-18-15(13-16)8-11-28(18)12-9-20(30)31/h5-6,8,11,13H,4,7,9-10,12,14H2,1-3H3,(H,30,31)
InChIKeyLKKFGWBDUWVYHH-UHFFFAOYSA-N
XLogP4.56
TPSA98.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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]indol-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]indol-1-yl]propanoic acid (CID 58559039) is 3-[5-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]indol-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]indol-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]indol-1-yl]propanoic acid is CCn1nc(-c2nc(-c3ccc4c(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]indol-1-yl]propanoic acid?
The InChIKey is LKKFGWBDUWVYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3/c1-4-29-19-14-24(2,3)10-7-17(19)21(26-29)23-25-22(27-32-23)16-5-6-18-15(13-16)8-11-28(18)12-9-20(30)31/h5-6,8,11,13H,4,7,9-10,12,14H2,1-3H3,(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]indol-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]indol-1-yl]propanoic acid has a molecular weight of 433.51 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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]indol-1-yl]propanoic acid is sourced from PubChem (CID 58559039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).