quinolin-8-yl 1-pentylindazole-3-carboxylate

C22H21N3O2 — CID 118796435

IUPACquinolin-8-yl 1-pentylindazole-3-carboxylate
SMILESCCCCCn1nc(C(=O)Oc2cccc3cccnc23)c2ccccc21
InChIInChI=1S/C22H21N3O2/c1-2-3-6-15-25-18-12-5-4-11-17(18)21(24-25)22(26)27-19-13-7-9-16-10-8-14-23-20(16)19/h4-5,7-14H,2-3,6,15H2,1H3
InChIKeyUWICFJAXLKCHTQ-UHFFFAOYSA-N
MW359.43 g/mol
LogP4.99
Rot. Bonds6

About quinolin-8-yl 1-pentylindazole-3-carboxylate

quinolin-8-yl 1-pentylindazole-3-carboxylate (PubChem CID 118796435) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is quinolin-8-yl 1-pentylindazole-3-carboxylate.

Molecular Properties

Compound Namequinolin-8-yl 1-pentylindazole-3-carboxylate
PubChem CID118796435
Molecular FormulaC22H21N3O2
Molecular Weight359.43 g/mol
Exact Mass359.16
IUPAC Namequinolin-8-yl 1-pentylindazole-3-carboxylate
SMILESCCCCCn1nc(C(=O)Oc2cccc3cccnc23)c2ccccc21
InChIInChI=1S/C22H21N3O2/c1-2-3-6-15-25-18-12-5-4-11-17(18)21(24-25)22(26)27-19-13-7-9-16-10-8-14-23-20(16)19/h4-5,7-14H,2-3,6,15H2,1H3
InChIKeyUWICFJAXLKCHTQ-UHFFFAOYSA-N
XLogP4.99
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of quinolin-8-yl 1-pentylindazole-3-carboxylate?
The IUPAC name of quinolin-8-yl 1-pentylindazole-3-carboxylate (CID 118796435) is quinolin-8-yl 1-pentylindazole-3-carboxylate.
What is the SMILES notation for quinolin-8-yl 1-pentylindazole-3-carboxylate?
The canonical SMILES for quinolin-8-yl 1-pentylindazole-3-carboxylate is CCCCCn1nc(C(=O)Oc2cccc3cccnc23)c2ccccc21.
What is the InChIKey of quinolin-8-yl 1-pentylindazole-3-carboxylate?
The InChIKey is UWICFJAXLKCHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2/c1-2-3-6-15-25-18-12-5-4-11-17(18)21(24-25)22(26)27-19-13-7-9-16-10-8-14-23-20(16)19/h4-5,7-14H,2-3,6,15H2,1H3.
What are the key properties of quinolin-8-yl 1-pentylindazole-3-carboxylate?
quinolin-8-yl 1-pentylindazole-3-carboxylate has a molecular weight of 359.43 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for quinolin-8-yl 1-pentylindazole-3-carboxylate is sourced from PubChem (CID 118796435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).