1-[3-(3,4,5-trimethoxybenzoyl)pyrrolo[2,1-a]isoquinolin-1-yl]ethanone

C24H21NO5 — CID 171714424

IUPAC1-[3-(3,4,5-trimethoxybenzoyl)pyrrolo[2,1-a]isoquinolin-1-yl]ethanone
SMILESCOc1cc(C(=O)c2cc(C(C)=O)c3c4ccccc4ccn23)cc(OC)c1OC
InChIInChI=1S/C24H21NO5/c1-14(26)18-13-19(25-10-9-15-7-5-6-8-17(15)22(18)25)23(27)16-11-20(28-2)24(30-4)21(12-16)29-3/h5-13H,1-4H3
InChIKeyUHZOFMJIJBTUEG-UHFFFAOYSA-N
MW403.43 g/mol
LogP4.55
Rot. Bonds6

About 1-[3-(3,4,5-trimethoxybenzoyl)pyrrolo[2,1-a]isoquinolin-1-yl]ethanone

1-[3-(3,4,5-trimethoxybenzoyl)pyrrolo[2,1-a]isoquinolin-1-yl]ethanone (PubChem CID 171714424) has the molecular formula C24H21NO5 and a molecular weight of 403.43 g/mol. Its IUPAC name is 1-[3-(3,4,5-trimethoxybenzoyl)pyrrolo[2,1-a]isoquinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-(3,4,5-trimethoxybenzoyl)pyrrolo[2,1-a]isoquinolin-1-yl]ethanone
PubChem CID171714424
Molecular FormulaC24H21NO5
Molecular Weight403.43 g/mol
Exact Mass403.14
IUPAC Name1-[3-(3,4,5-trimethoxybenzoyl)pyrrolo[2,1-a]isoquinolin-1-yl]ethanone
SMILESCOc1cc(C(=O)c2cc(C(C)=O)c3c4ccccc4ccn23)cc(OC)c1OC
InChIInChI=1S/C24H21NO5/c1-14(26)18-13-19(25-10-9-15-7-5-6-8-17(15)22(18)25)23(27)16-11-20(28-2)24(30-4)21(12-16)29-3/h5-13H,1-4H3
InChIKeyUHZOFMJIJBTUEG-UHFFFAOYSA-N
XLogP4.55
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-(3-nitrobenzoyl)pyrrolo[2,1-a]isoquinolin-1-yl]ethanone
CID 102218319
ethyl 3-(3,4,5-trimethoxybenzoyl)naphtho[2,1-e]indolizine-1-carboxylate
CID 168677969
isoquinolin-1-yl-(3,4,5-trimethoxyphenyl)methanone
CID 102334723
methyl 3-chloropyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 102287162
methyl 3-(1-methoxycarbonylpyrrolo[2,1-a]isoquinolin-3-yl)pyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 25189390
(1,5-dimethylindol-2-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 71028644
ethyl 7-benzoyl-3-(3,4,5-trimethoxyphenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
CID 4280668
(2-methylpyrazol-3-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 114972609
naphthalen-2-yl 3,4,5-trimethoxybenzoate
CID 962053
[4-(dimethylamino)naphthalen-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 44580815
N-hydroxy-3-[5-(3,4,5-trimethoxybenzoyl)indol-1-yl]propanamide
CID 137432029
(2,4-dihydroxyphenyl)-(3,4,5-trimethoxyphenyl)methanone
CID 18004169

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4,5-trimethoxybenzoyl)pyrrolo[2,1-a]isoquinolin-1-yl]ethanone?
The IUPAC name of 1-[3-(3,4,5-trimethoxybenzoyl)pyrrolo[2,1-a]isoquinolin-1-yl]ethanone (CID 171714424) is 1-[3-(3,4,5-trimethoxybenzoyl)pyrrolo[2,1-a]isoquinolin-1-yl]ethanone.
What is the SMILES notation for 1-[3-(3,4,5-trimethoxybenzoyl)pyrrolo[2,1-a]isoquinolin-1-yl]ethanone?
The canonical SMILES for 1-[3-(3,4,5-trimethoxybenzoyl)pyrrolo[2,1-a]isoquinolin-1-yl]ethanone is COc1cc(C(=O)c2cc(C(C)=O)c3c4ccccc4ccn23)cc(OC)c1OC.
What is the InChIKey of 1-[3-(3,4,5-trimethoxybenzoyl)pyrrolo[2,1-a]isoquinolin-1-yl]ethanone?
The InChIKey is UHZOFMJIJBTUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO5/c1-14(26)18-13-19(25-10-9-15-7-5-6-8-17(15)22(18)25)23(27)16-11-20(28-2)24(30-4)21(12-16)29-3/h5-13H,1-4H3.
What are the key properties of 1-[3-(3,4,5-trimethoxybenzoyl)pyrrolo[2,1-a]isoquinolin-1-yl]ethanone?
1-[3-(3,4,5-trimethoxybenzoyl)pyrrolo[2,1-a]isoquinolin-1-yl]ethanone has a molecular weight of 403.43 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4,5-trimethoxybenzoyl)pyrrolo[2,1-a]isoquinolin-1-yl]ethanone is sourced from PubChem (CID 171714424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).