isoquinolin-4-yl 1-pentylindole-3-carboxylate

C23H22N2O2 — CID 124518753

IUPACisoquinolin-4-yl 1-pentylindole-3-carboxylate
SMILESCCCCCn1cc(C(=O)Oc2cncc3ccccc23)c2ccccc21
InChIInChI=1S/C23H22N2O2/c1-2-3-8-13-25-16-20(19-11-6-7-12-21(19)25)23(26)27-22-15-24-14-17-9-4-5-10-18(17)22/h4-7,9-12,14-16H,2-3,8,13H2,1H3
InChIKeyJGSBWZAKRSPZEM-UHFFFAOYSA-N
MW358.44 g/mol
LogP5.60
Rot. Bonds6

About isoquinolin-4-yl 1-pentylindole-3-carboxylate

isoquinolin-4-yl 1-pentylindole-3-carboxylate (PubChem CID 124518753) has the molecular formula C23H22N2O2 and a molecular weight of 358.44 g/mol. Its IUPAC name is isoquinolin-4-yl 1-pentylindole-3-carboxylate.

Molecular Properties

Compound Nameisoquinolin-4-yl 1-pentylindole-3-carboxylate
PubChem CID124518753
Molecular FormulaC23H22N2O2
Molecular Weight358.44 g/mol
Exact Mass358.17
IUPAC Nameisoquinolin-4-yl 1-pentylindole-3-carboxylate
SMILESCCCCCn1cc(C(=O)Oc2cncc3ccccc23)c2ccccc21
InChIInChI=1S/C23H22N2O2/c1-2-3-8-13-25-16-20(19-11-6-7-12-21(19)25)23(26)27-22-15-24-14-17-9-4-5-10-18(17)22/h4-7,9-12,14-16H,2-3,8,13H2,1H3
InChIKeyJGSBWZAKRSPZEM-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'}

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Related Compounds

(2-methoxynaphthalen-1-yl)-(1-pentylindol-3-yl)methanone
CID 11268746
3-(1-naphthalen-1-ylethenyl)-1-pentylindole
CID 144557582
2-(1-dodecylindol-3-yl)-2-oxoacetamide
CID 174644392
ethane;3-(1-naphthalen-1-ylethenyl)-1-pentylindole
CID 144557581
(4-ethoxynaphthalen-1-yl)-(1-pentylindol-3-yl)methanone
CID 45267043
(8-chloronaphthalen-1-yl)-(1-pentylindol-3-yl)methanone
CID 71463154
(4-methylphenyl)-(1-pentylindol-3-yl)methanone
CID 170857148
ethyl 1-hexyl-4-sulfanylidenequinoline-3-carboxylate
CID 129111778
(8-iodonaphthalen-1-yl)-(1-pentylindol-3-yl)methanone
CID 71454234
(1-butylindol-3-yl) propanoate
CID 174769322
N-[(4-methoxyphenyl)methyl]-4-oxo-1-pentylquinoline-3-carboxamide
CID 11639466
hexyl 1-methylindole-3-carboxylate
CID 135057842

Frequently Asked Questions

What is the IUPAC name of isoquinolin-4-yl 1-pentylindole-3-carboxylate?
The IUPAC name of isoquinolin-4-yl 1-pentylindole-3-carboxylate (CID 124518753) is isoquinolin-4-yl 1-pentylindole-3-carboxylate.
What is the SMILES notation for isoquinolin-4-yl 1-pentylindole-3-carboxylate?
The canonical SMILES for isoquinolin-4-yl 1-pentylindole-3-carboxylate is CCCCCn1cc(C(=O)Oc2cncc3ccccc23)c2ccccc21.
What is the InChIKey of isoquinolin-4-yl 1-pentylindole-3-carboxylate?
The InChIKey is JGSBWZAKRSPZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O2/c1-2-3-8-13-25-16-20(19-11-6-7-12-21(19)25)23(26)27-22-15-24-14-17-9-4-5-10-18(17)22/h4-7,9-12,14-16H,2-3,8,13H2,1H3.
What are the key properties of isoquinolin-4-yl 1-pentylindole-3-carboxylate?
isoquinolin-4-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 isoquinolin-4-yl 1-pentylindole-3-carboxylate is sourced from PubChem (CID 124518753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).