[3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylindol-5-yl] furan-2-carboxylate

C26H25NO6 — CID 1223278

IUPAC[3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylindol-5-yl] furan-2-carboxylate
SMILESCOc1ccc(CCn2c(C)c(C(C)=O)c3cc(OC(=O)c4ccco4)ccc32)cc1OC
InChIInChI=1S/C26H25NO6/c1-16-25(17(2)28)20-15-19(33-26(29)23-6-5-13-32-23)8-9-21(20)27(16)12-11-18-7-10-22(30-3)24(14-18)31-4/h5-10,13-15H,11-12H2,1-4H3
InChIKeyFIQXWJKFHPGRSD-UHFFFAOYSA-N
MW447.49 g/mol
LogP5.22
Rot. Bonds8

About [3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylindol-5-yl] furan-2-carboxylate

[3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylindol-5-yl] furan-2-carboxylate (PubChem CID 1223278) has the molecular formula C26H25NO6 and a molecular weight of 447.49 g/mol. Its IUPAC name is [3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylindol-5-yl] furan-2-carboxylate.

Molecular Properties

Compound Name[3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylindol-5-yl] furan-2-carboxylate
PubChem CID1223278
Molecular FormulaC26H25NO6
Molecular Weight447.49 g/mol
Exact Mass447.17
IUPAC Name[3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylindol-5-yl] furan-2-carboxylate
SMILESCOc1ccc(CCn2c(C)c(C(C)=O)c3cc(OC(=O)c4ccco4)ccc32)cc1OC
InChIInChI=1S/C26H25NO6/c1-16-25(17(2)28)20-15-19(33-26(29)23-6-5-13-32-23)8-9-21(20)27(16)12-11-18-7-10-22(30-3)24(14-18)31-4/h5-10,13-15H,11-12H2,1-4H3
InChIKeyFIQXWJKFHPGRSD-UHFFFAOYSA-N
XLogP5.22
TPSA79.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.49
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3,4-Dimethoxyphenyl)ethyl]-5-methoxy-2-methylindole-3-carboxylic acid
CID 1082708
3-acetyl-1-(4-ethoxyphenyl)-2-methyl-1H-indol-5-yl acetate
CID 1150669
5-(benzyloxy)-6-methoxy-1-(oxan-4-ylmethyl)-3-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-1H-indole
CID 24768495
(S)-2-(3-((3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)-1H-indol-1-yl)methyl)phenoxy)propanoic acid
CID 44583199
1-(4-ethoxyphenyl)-5-methoxy-2-methyl-1H-indole-3-carboxylic acid
CID 742160
3-acetyl-1-(4-methoxyphenyl)-2-methyl-1H-indol-5-yl acetate
CID 711025
Methyl 1-(3,4-dimethoxybenzoyl)indole-3-carboxylate
CID 703705
1-[5-ethoxy-1-(furan-2-ylmethyl)-2-methyl-1H-indol-3-yl]ethanone
CID 931244
Ethyl 2-(3-acetyl-1-benzyl-2-methylindol-5-yl)oxyacetate
CID 1082711
1-[1-[2-(3,4-Dimethoxyphenyl)ethyl]-5-methoxy-2-methylindol-3-yl]ethanone
CID 1150667
1-(1-Benzyl-2-methyl-5-prop-2-ynoxyindol-3-yl)ethanone
CID 1844663
ethyl 1-(2-furylmethyl)-5-methoxy-2-methyl-1H-indole-3-carboxylate
CID 804969

Frequently Asked Questions

What is the IUPAC name of [3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylindol-5-yl] furan-2-carboxylate?
The IUPAC name of [3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylindol-5-yl] furan-2-carboxylate (CID 1223278) is [3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylindol-5-yl] furan-2-carboxylate.
What is the SMILES notation for [3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylindol-5-yl] furan-2-carboxylate?
The canonical SMILES for [3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylindol-5-yl] furan-2-carboxylate is COc1ccc(CCn2c(C)c(C(C)=O)c3cc(OC(=O)c4ccco4)ccc32)cc1OC.
What is the InChIKey of [3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylindol-5-yl] furan-2-carboxylate?
The InChIKey is FIQXWJKFHPGRSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO6/c1-16-25(17(2)28)20-15-19(33-26(29)23-6-5-13-32-23)8-9-21(20)27(16)12-11-18-7-10-22(30-3)24(14-18)31-4/h5-10,13-15H,11-12H2,1-4H3.
What are the key properties of [3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylindol-5-yl] furan-2-carboxylate?
[3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylindol-5-yl] furan-2-carboxylate has a molecular weight of 447.49 g/mol, XLogP of 5.22, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylindol-5-yl] furan-2-carboxylate is sourced from PubChem (CID 1223278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).