4-[3-(2,3-dihydroindol-1-yl)propyliminomethyl]-3-hydroxy-2H-isoquinolin-1-one

C21H21N3O2 — CID 135911048

IUPAC4-[3-(2,3-dihydroindol-1-yl)propyliminomethyl]-3-hydroxy-2H-isoquinolin-1-one
SMILESO=c1[nH]c(O)c(/C=N/CCCN2CCc3ccccc32)c2ccccc12
InChIInChI=1S/C21H21N3O2/c25-20-17-8-3-2-7-16(17)18(21(26)23-20)14-22-11-5-12-24-13-10-15-6-1-4-9-19(15)24/h1-4,6-9,14H,5,10-13H2,(H2,23,25,26)/b22-14+
InChIKeyGMHQJLJKHOIHEX-HYARGMPZSA-N
MW347.42 g/mol
LogP3.11
Rot. Bonds5

About 4-[3-(2,3-dihydroindol-1-yl)propyliminomethyl]-3-hydroxy-2H-isoquinolin-1-one

4-[3-(2,3-dihydroindol-1-yl)propyliminomethyl]-3-hydroxy-2H-isoquinolin-1-one (PubChem CID 135911048) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 4-[3-(2,3-dihydroindol-1-yl)propyliminomethyl]-3-hydroxy-2H-isoquinolin-1-one.

Molecular Properties

Compound Name4-[3-(2,3-dihydroindol-1-yl)propyliminomethyl]-3-hydroxy-2H-isoquinolin-1-one
PubChem CID135911048
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name4-[3-(2,3-dihydroindol-1-yl)propyliminomethyl]-3-hydroxy-2H-isoquinolin-1-one
SMILESO=c1[nH]c(O)c(/C=N/CCCN2CCc3ccccc32)c2ccccc12
InChIInChI=1S/C21H21N3O2/c25-20-17-8-3-2-7-16(17)18(21(26)23-20)14-22-11-5-12-24-13-10-15-6-1-4-9-19(15)24/h1-4,6-9,14H,5,10-13H2,(H2,23,25,26)/b22-14+
InChIKeyGMHQJLJKHOIHEX-HYARGMPZSA-N
XLogP3.11
TPSA68.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,3-dihydroindol-1-yl)propyliminomethyl]-3-hydroxy-2H-isoquinolin-1-one?
The IUPAC name of 4-[3-(2,3-dihydroindol-1-yl)propyliminomethyl]-3-hydroxy-2H-isoquinolin-1-one (CID 135911048) is 4-[3-(2,3-dihydroindol-1-yl)propyliminomethyl]-3-hydroxy-2H-isoquinolin-1-one.
What is the SMILES notation for 4-[3-(2,3-dihydroindol-1-yl)propyliminomethyl]-3-hydroxy-2H-isoquinolin-1-one?
The canonical SMILES for 4-[3-(2,3-dihydroindol-1-yl)propyliminomethyl]-3-hydroxy-2H-isoquinolin-1-one is O=c1[nH]c(O)c(/C=N/CCCN2CCc3ccccc32)c2ccccc12.
What is the InChIKey of 4-[3-(2,3-dihydroindol-1-yl)propyliminomethyl]-3-hydroxy-2H-isoquinolin-1-one?
The InChIKey is GMHQJLJKHOIHEX-HYARGMPZSA-N. The full InChI is InChI=1S/C21H21N3O2/c25-20-17-8-3-2-7-16(17)18(21(26)23-20)14-22-11-5-12-24-13-10-15-6-1-4-9-19(15)24/h1-4,6-9,14H,5,10-13H2,(H2,23,25,26)/b22-14+.
What are the key properties of 4-[3-(2,3-dihydroindol-1-yl)propyliminomethyl]-3-hydroxy-2H-isoquinolin-1-one?
4-[3-(2,3-dihydroindol-1-yl)propyliminomethyl]-3-hydroxy-2H-isoquinolin-1-one has a molecular weight of 347.42 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,3-dihydroindol-1-yl)propyliminomethyl]-3-hydroxy-2H-isoquinolin-1-one is sourced from PubChem (CID 135911048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).