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

C23H25N5O3 — CID 58559015

IUPAC2-[5-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]indol-1-yl]acetic acid
SMILESCCn1nc(-c2nc(-c3ccc4c(ccn4CC(=O)O)c3)no2)c2c1CC(C)(C)CC2
InChIInChI=1S/C23H25N5O3/c1-4-28-18-12-23(2,3)9-7-16(18)20(25-28)22-24-21(26-31-22)15-5-6-17-14(11-15)8-10-27(17)13-19(29)30/h5-6,8,10-11H,4,7,9,12-13H2,1-3H3,(H,29,30)
InChIKeyIGXSJZBUYUYDKI-UHFFFAOYSA-N
MW419.49 g/mol
LogP4.17
Rot. Bonds5

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

2-[5-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]indol-1-yl]acetic acid (PubChem CID 58559015) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is 2-[5-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]indol-1-yl]acetic acid
PubChem CID58559015
Molecular FormulaC23H25N5O3
Molecular Weight419.49 g/mol
Exact Mass419.20
IUPAC Name2-[5-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]indol-1-yl]acetic acid
SMILESCCn1nc(-c2nc(-c3ccc4c(ccn4CC(=O)O)c3)no2)c2c1CC(C)(C)CC2
InChIInChI=1S/C23H25N5O3/c1-4-28-18-12-23(2,3)9-7-16(18)20(25-28)22-24-21(26-31-22)15-5-6-17-14(11-15)8-10-27(17)13-19(29)30/h5-6,8,10-11H,4,7,9,12-13H2,1-3H3,(H,29,30)
InChIKeyIGXSJZBUYUYDKI-UHFFFAOYSA-N
XLogP4.17
TPSA98.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]indol-1-yl]acetic acid?
The IUPAC name of 2-[5-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]indol-1-yl]acetic acid (CID 58559015) is 2-[5-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[5-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]indol-1-yl]acetic acid is CCn1nc(-c2nc(-c3ccc4c(ccn4CC(=O)O)c3)no2)c2c1CC(C)(C)CC2.
What is the InChIKey of 2-[5-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]indol-1-yl]acetic acid?
The InChIKey is IGXSJZBUYUYDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3/c1-4-28-18-12-23(2,3)9-7-16(18)20(25-28)22-24-21(26-31-22)15-5-6-17-14(11-15)8-10-27(17)13-19(29)30/h5-6,8,10-11H,4,7,9,12-13H2,1-3H3,(H,29,30).
What are the key properties of 2-[5-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]indol-1-yl]acetic acid?
2-[5-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]indol-1-yl]acetic acid has a molecular weight of 419.49 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]indol-1-yl]acetic acid is sourced from PubChem (CID 58559015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).