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

C22H23N5O3 — CID 58559162

IUPAC2-[5-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]indol-1-yl]acetic acid
SMILESCn1nc(-c2nc(-c3ccc4c(ccn4CC(=O)O)c3)no2)c2c1CC(C)(C)CC2
InChIInChI=1S/C22H23N5O3/c1-22(2)8-6-15-17(11-22)26(3)24-19(15)21-23-20(25-30-21)14-4-5-16-13(10-14)7-9-27(16)12-18(28)29/h4-5,7,9-10H,6,8,11-12H2,1-3H3,(H,28,29)
InChIKeyGOYCETJWVJRQQS-UHFFFAOYSA-N
MW405.46 g/mol
LogP3.69
Rot. Bonds4

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

2-[5-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]indol-1-yl]acetic acid (PubChem CID 58559162) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is 2-[5-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]indol-1-yl]acetic acid
PubChem CID58559162
Molecular FormulaC22H23N5O3
Molecular Weight405.46 g/mol
Exact Mass405.18
IUPAC Name2-[5-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]indol-1-yl]acetic acid
SMILESCn1nc(-c2nc(-c3ccc4c(ccn4CC(=O)O)c3)no2)c2c1CC(C)(C)CC2
InChIInChI=1S/C22H23N5O3/c1-22(2)8-6-15-17(11-22)26(3)24-19(15)21-23-20(25-30-21)14-4-5-16-13(10-14)7-9-27(16)12-18(28)29/h4-5,7,9-10H,6,8,11-12H2,1-3H3,(H,28,29)
InChIKeyGOYCETJWVJRQQS-UHFFFAOYSA-N
XLogP3.69
TPSA98.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-(1,6,6-trimethyl-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-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]indol-1-yl]acetic acid (CID 58559162) is 2-[5-[5-(1,6,6-trimethyl-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-(1,6,6-trimethyl-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-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]indol-1-yl]acetic acid is Cn1nc(-c2nc(-c3ccc4c(ccn4CC(=O)O)c3)no2)c2c1CC(C)(C)CC2.
What is the InChIKey of 2-[5-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]indol-1-yl]acetic acid?
The InChIKey is GOYCETJWVJRQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3/c1-22(2)8-6-15-17(11-22)26(3)24-19(15)21-23-20(25-30-21)14-4-5-16-13(10-14)7-9-27(16)12-18(28)29/h4-5,7,9-10H,6,8,11-12H2,1-3H3,(H,28,29).
What are the key properties of 2-[5-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]indol-1-yl]acetic acid?
2-[5-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]indol-1-yl]acetic acid has a molecular weight of 405.46 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]indol-1-yl]acetic acid is sourced from PubChem (CID 58559162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).