ethyl 2-[3-[1-(1-benzothiophen-3-yl)ethyl]-5-fluoro-2-methylindol-1-yl]acetate

C23H22FNO2S — CID 138662978

IUPACethyl 2-[3-[1-(1-benzothiophen-3-yl)ethyl]-5-fluoro-2-methylindol-1-yl]acetate
SMILESCCOC(=O)Cn1c(C)c(C(C)c2csc3ccccc23)c2cc(F)ccc21
InChIInChI=1S/C23H22FNO2S/c1-4-27-22(26)12-25-15(3)23(18-11-16(24)9-10-20(18)25)14(2)19-13-28-21-8-6-5-7-17(19)21/h5-11,13-14H,4,12H2,1-3H3
InChIKeyZNFVKYMKDQLOGV-UHFFFAOYSA-N
MW395.50 g/mol
LogP6.02
Rot. Bonds5

About ethyl 2-[3-[1-(1-benzothiophen-3-yl)ethyl]-5-fluoro-2-methylindol-1-yl]acetate

ethyl 2-[3-[1-(1-benzothiophen-3-yl)ethyl]-5-fluoro-2-methylindol-1-yl]acetate (PubChem CID 138662978) has the molecular formula C23H22FNO2S and a molecular weight of 395.50 g/mol. Its IUPAC name is ethyl 2-[3-[1-(1-benzothiophen-3-yl)ethyl]-5-fluoro-2-methylindol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[1-(1-benzothiophen-3-yl)ethyl]-5-fluoro-2-methylindol-1-yl]acetate
PubChem CID138662978
Molecular FormulaC23H22FNO2S
Molecular Weight395.50 g/mol
Exact Mass395.14
IUPAC Nameethyl 2-[3-[1-(1-benzothiophen-3-yl)ethyl]-5-fluoro-2-methylindol-1-yl]acetate
SMILESCCOC(=O)Cn1c(C)c(C(C)c2csc3ccccc23)c2cc(F)ccc21
InChIInChI=1S/C23H22FNO2S/c1-4-27-22(26)12-25-15(3)23(18-11-16(24)9-10-20(18)25)14(2)19-13-28-21-8-6-5-7-17(19)21/h5-11,13-14H,4,12H2,1-3H3
InChIKeyZNFVKYMKDQLOGV-UHFFFAOYSA-N
XLogP6.02
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.50
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[1-(1-benzothiophen-3-yl)ethyl]-5-fluoro-2-methylindol-1-yl]acetate?
The IUPAC name of ethyl 2-[3-[1-(1-benzothiophen-3-yl)ethyl]-5-fluoro-2-methylindol-1-yl]acetate (CID 138662978) is ethyl 2-[3-[1-(1-benzothiophen-3-yl)ethyl]-5-fluoro-2-methylindol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-[1-(1-benzothiophen-3-yl)ethyl]-5-fluoro-2-methylindol-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-[1-(1-benzothiophen-3-yl)ethyl]-5-fluoro-2-methylindol-1-yl]acetate is CCOC(=O)Cn1c(C)c(C(C)c2csc3ccccc23)c2cc(F)ccc21.
What is the InChIKey of ethyl 2-[3-[1-(1-benzothiophen-3-yl)ethyl]-5-fluoro-2-methylindol-1-yl]acetate?
The InChIKey is ZNFVKYMKDQLOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FNO2S/c1-4-27-22(26)12-25-15(3)23(18-11-16(24)9-10-20(18)25)14(2)19-13-28-21-8-6-5-7-17(19)21/h5-11,13-14H,4,12H2,1-3H3.
What are the key properties of ethyl 2-[3-[1-(1-benzothiophen-3-yl)ethyl]-5-fluoro-2-methylindol-1-yl]acetate?
ethyl 2-[3-[1-(1-benzothiophen-3-yl)ethyl]-5-fluoro-2-methylindol-1-yl]acetate has a molecular weight of 395.50 g/mol, XLogP of 6.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[1-(1-benzothiophen-3-yl)ethyl]-5-fluoro-2-methylindol-1-yl]acetate is sourced from PubChem (CID 138662978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).