quinolin-8-yl 1-pentylindole-3-carboxylate

C23H22N2O2 — CID 71604304

IUPACquinolin-8-yl 1-pentylindole-3-carboxylate
SMILESCCCCCn1cc(C(=O)Oc2cccc3cccnc23)c2ccccc21
InChIInChI=1S/C23H22N2O2/c1-2-3-6-15-25-16-19(18-11-4-5-12-20(18)25)23(26)27-21-13-7-9-17-10-8-14-24-22(17)21/h4-5,7-14,16H,2-3,6,15H2,1H3
InChIKeyZAVGICCEAOUWFM-UHFFFAOYSA-N
MW358.44 g/mol
LogP5.60
Rot. Bonds6

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

quinolin-8-yl 1-pentylindole-3-carboxylate (PubChem CID 71604304) has the molecular formula C23H22N2O2 and a molecular weight of 358.44 g/mol. Its IUPAC name is quinolin-8-yl 1-pentylindole-3-carboxylate.

Molecular Properties

Compound Namequinolin-8-yl 1-pentylindole-3-carboxylate
PubChem CID71604304
Molecular FormulaC23H22N2O2
Molecular Weight358.44 g/mol
Exact Mass358.17
IUPAC Namequinolin-8-yl 1-pentylindole-3-carboxylate
SMILESCCCCCn1cc(C(=O)Oc2cccc3cccnc23)c2ccccc21
InChIInChI=1S/C23H22N2O2/c1-2-3-6-15-25-16-19(18-11-4-5-12-20(18)25)23(26)27-21-13-7-9-17-10-8-14-24-22(17)21/h4-5,7-14,16H,2-3,6,15H2,1H3
InChIKeyZAVGICCEAOUWFM-UHFFFAOYSA-N
XLogP5.60
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.44
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-pentylindole-3-carboxylate?
The IUPAC name of quinolin-8-yl 1-pentylindole-3-carboxylate (CID 71604304) is quinolin-8-yl 1-pentylindole-3-carboxylate.
What is the SMILES notation for quinolin-8-yl 1-pentylindole-3-carboxylate?
The canonical SMILES for quinolin-8-yl 1-pentylindole-3-carboxylate is CCCCCn1cc(C(=O)Oc2cccc3cccnc23)c2ccccc21.
What is the InChIKey of quinolin-8-yl 1-pentylindole-3-carboxylate?
The InChIKey is ZAVGICCEAOUWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O2/c1-2-3-6-15-25-16-19(18-11-4-5-12-20(18)25)23(26)27-21-13-7-9-17-10-8-14-24-22(17)21/h4-5,7-14,16H,2-3,6,15H2,1H3.
What are the key properties of quinolin-8-yl 1-pentylindole-3-carboxylate?
quinolin-8-yl 1-pentylindole-3-carboxylate has a molecular weight of 358.44 g/mol, XLogP of 5.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for quinolin-8-yl 1-pentylindole-3-carboxylate is sourced from PubChem (CID 71604304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).