4-[2-imidazol-1-yl-1-(1H-indol-3-yl)ethyl]-2-propyl-3,4-dihydroisoquinolin-1-one

C25H26N4O — CID 135564061

IUPAC4-[2-imidazol-1-yl-1-(1H-indol-3-yl)ethyl]-2-propyl-3,4-dihydroisoquinolin-1-one
SMILESCCCN1CC(C(Cn2ccnc2)c2c[nH]c3ccccc23)c2ccccc2C1=O
InChIInChI=1S/C25H26N4O/c1-2-12-29-16-23(18-7-3-4-9-20(18)25(29)30)22(15-28-13-11-26-17-28)21-14-27-24-10-6-5-8-19(21)24/h3-11,13-14,17,22-23,27H,2,12,15-16H2,1H3
InChIKeyBIAKHRTVIABEGR-UHFFFAOYSA-N
MW398.51 g/mol
LogP4.80
Rot. Bonds6

About 4-[2-imidazol-1-yl-1-(1H-indol-3-yl)ethyl]-2-propyl-3,4-dihydroisoquinolin-1-one

4-[2-imidazol-1-yl-1-(1H-indol-3-yl)ethyl]-2-propyl-3,4-dihydroisoquinolin-1-one (PubChem CID 135564061) has the molecular formula C25H26N4O and a molecular weight of 398.51 g/mol. Its IUPAC name is 4-[2-imidazol-1-yl-1-(1H-indol-3-yl)ethyl]-2-propyl-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name4-[2-imidazol-1-yl-1-(1H-indol-3-yl)ethyl]-2-propyl-3,4-dihydroisoquinolin-1-one
PubChem CID135564061
Molecular FormulaC25H26N4O
Molecular Weight398.51 g/mol
Exact Mass398.21
IUPAC Name4-[2-imidazol-1-yl-1-(1H-indol-3-yl)ethyl]-2-propyl-3,4-dihydroisoquinolin-1-one
SMILESCCCN1CC(C(Cn2ccnc2)c2c[nH]c3ccccc23)c2ccccc2C1=O
InChIInChI=1S/C25H26N4O/c1-2-12-29-16-23(18-7-3-4-9-20(18)25(29)30)22(15-28-13-11-26-17-28)21-14-27-24-10-6-5-8-19(21)24/h3-11,13-14,17,22-23,27H,2,12,15-16H2,1H3
InChIKeyBIAKHRTVIABEGR-UHFFFAOYSA-N
XLogP4.80
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[2-imidazol-1-yl-1-(1H-indol-3-yl)ethyl]-2-propyl-3,4-dihydroisoquinolin-1-one with MolForge

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Related Compounds

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CID 11948463

Frequently Asked Questions

What is the IUPAC name of 4-[2-imidazol-1-yl-1-(1H-indol-3-yl)ethyl]-2-propyl-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 4-[2-imidazol-1-yl-1-(1H-indol-3-yl)ethyl]-2-propyl-3,4-dihydroisoquinolin-1-one (CID 135564061) is 4-[2-imidazol-1-yl-1-(1H-indol-3-yl)ethyl]-2-propyl-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 4-[2-imidazol-1-yl-1-(1H-indol-3-yl)ethyl]-2-propyl-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 4-[2-imidazol-1-yl-1-(1H-indol-3-yl)ethyl]-2-propyl-3,4-dihydroisoquinolin-1-one is CCCN1CC(C(Cn2ccnc2)c2c[nH]c3ccccc23)c2ccccc2C1=O.
What is the InChIKey of 4-[2-imidazol-1-yl-1-(1H-indol-3-yl)ethyl]-2-propyl-3,4-dihydroisoquinolin-1-one?
The InChIKey is BIAKHRTVIABEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O/c1-2-12-29-16-23(18-7-3-4-9-20(18)25(29)30)22(15-28-13-11-26-17-28)21-14-27-24-10-6-5-8-19(21)24/h3-11,13-14,17,22-23,27H,2,12,15-16H2,1H3.
What are the key properties of 4-[2-imidazol-1-yl-1-(1H-indol-3-yl)ethyl]-2-propyl-3,4-dihydroisoquinolin-1-one?
4-[2-imidazol-1-yl-1-(1H-indol-3-yl)ethyl]-2-propyl-3,4-dihydroisoquinolin-1-one has a molecular weight of 398.51 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-imidazol-1-yl-1-(1H-indol-3-yl)ethyl]-2-propyl-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 135564061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).