[1-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-3H-benzo[g]indol-5-yl] acetate

C24H23NO5 — CID 10525324

IUPAC[1-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-3H-benzo[g]indol-5-yl] acetate
SMILESCOc1ccc(CCN2C(=O)Cc3cc(OC(C)=O)c4ccccc4c32)cc1OC
InChIInChI=1S/C24H23NO5/c1-15(26)30-21-13-17-14-23(27)25(24(17)19-7-5-4-6-18(19)21)11-10-16-8-9-20(28-2)22(12-16)29-3/h4-9,12-13H,10-11,14H2,1-3H3
InChIKeyAYXNFJVVGGDXGX-UHFFFAOYSA-N
MW405.45 g/mol
LogP3.91
Rot. Bonds6

About [1-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-3H-benzo[g]indol-5-yl] acetate

[1-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-3H-benzo[g]indol-5-yl] acetate (PubChem CID 10525324) has the molecular formula C24H23NO5 and a molecular weight of 405.45 g/mol. Its IUPAC name is [1-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-3H-benzo[g]indol-5-yl] acetate.

Molecular Properties

Compound Name[1-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-3H-benzo[g]indol-5-yl] acetate
PubChem CID10525324
Molecular FormulaC24H23NO5
Molecular Weight405.45 g/mol
Exact Mass405.16
IUPAC Name[1-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-3H-benzo[g]indol-5-yl] acetate
SMILESCOc1ccc(CCN2C(=O)Cc3cc(OC(C)=O)c4ccccc4c32)cc1OC
InChIInChI=1S/C24H23NO5/c1-15(26)30-21-13-17-14-23(27)25(24(17)19-7-5-4-6-18(19)21)11-10-16-8-9-20(28-2)22(12-16)29-3/h4-9,12-13H,10-11,14H2,1-3H3
InChIKeyAYXNFJVVGGDXGX-UHFFFAOYSA-N
XLogP3.91
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dihydroxypyrrolidine-2,5-dione
CID 10870149
[4-acetyloxy-6-[3-(3,4-dimethoxyphenyl)propanoyl]naphthalen-1-yl] acetate
CID 14277990
2-[2-[7-(4-acetylpiperazin-1-yl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]ethyl]-4H-isoquinoline-1,3-dione
CID 177158470
1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4,5,6,7,8-hexahydroquinolin-2-one
CID 5084350
[4-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dimethoxyphenyl] benzoate
CID 171345656
(1S)-N-[(3,4-dimethoxyphenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide
CID 95096252
N-benzyl-2-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]acetamide
CID 110210252
(2R)-3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 1153133
4-benzylidene-3-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-oxazolidin-2-one
CID 71376032
2,6-bis[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 2731133
methyl 2-(4-acetyloxy-3-methoxyphenyl)acetate
CID 586458
[4-[4-[4-(4-acetyloxy-3-methoxyphenyl)butoxy]butyl]-2-methoxyphenyl] acetate
CID 156696041

Frequently Asked Questions

What is the IUPAC name of [1-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-3H-benzo[g]indol-5-yl] acetate?
The IUPAC name of [1-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-3H-benzo[g]indol-5-yl] acetate (CID 10525324) is [1-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-3H-benzo[g]indol-5-yl] acetate.
What is the SMILES notation for [1-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-3H-benzo[g]indol-5-yl] acetate?
The canonical SMILES for [1-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-3H-benzo[g]indol-5-yl] acetate is COc1ccc(CCN2C(=O)Cc3cc(OC(C)=O)c4ccccc4c32)cc1OC.
What is the InChIKey of [1-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-3H-benzo[g]indol-5-yl] acetate?
The InChIKey is AYXNFJVVGGDXGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO5/c1-15(26)30-21-13-17-14-23(27)25(24(17)19-7-5-4-6-18(19)21)11-10-16-8-9-20(28-2)22(12-16)29-3/h4-9,12-13H,10-11,14H2,1-3H3.
What are the key properties of [1-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-3H-benzo[g]indol-5-yl] acetate?
[1-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-3H-benzo[g]indol-5-yl] acetate has a molecular weight of 405.45 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-3H-benzo[g]indol-5-yl] acetate is sourced from PubChem (CID 10525324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).