ethyl 5-fluoro-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-3-(methylaminomethyl)indole-2-carboxylate

C22H20F2N2O2S — CID 68577584

IUPACethyl 5-fluoro-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-3-(methylaminomethyl)indole-2-carboxylate
SMILESCCOC(=O)c1c(CNC)c2cc(F)ccc2n1Cc1csc2ccc(F)cc12
InChIInChI=1S/C22H20F2N2O2S/c1-3-28-22(27)21-18(10-25-2)17-9-14(23)4-6-19(17)26(21)11-13-12-29-20-7-5-15(24)8-16(13)20/h4-9,12,25H,3,10-11H2,1-2H3
InChIKeyDDDZOKFLIOKPTA-UHFFFAOYSA-N
MW414.48 g/mol
LogP5.08
Rot. Bonds6

About ethyl 5-fluoro-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-3-(methylaminomethyl)indole-2-carboxylate

ethyl 5-fluoro-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-3-(methylaminomethyl)indole-2-carboxylate (PubChem CID 68577584) has the molecular formula C22H20F2N2O2S and a molecular weight of 414.48 g/mol. Its IUPAC name is ethyl 5-fluoro-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-3-(methylaminomethyl)indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-fluoro-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-3-(methylaminomethyl)indole-2-carboxylate
PubChem CID68577584
Molecular FormulaC22H20F2N2O2S
Molecular Weight414.48 g/mol
Exact Mass414.12
IUPAC Nameethyl 5-fluoro-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-3-(methylaminomethyl)indole-2-carboxylate
SMILESCCOC(=O)c1c(CNC)c2cc(F)ccc2n1Cc1csc2ccc(F)cc12
InChIInChI=1S/C22H20F2N2O2S/c1-3-28-22(27)21-18(10-25-2)17-9-14(23)4-6-19(17)26(21)11-13-12-29-20-7-5-15(24)8-16(13)20/h4-9,12,25H,3,10-11H2,1-2H3
InChIKeyDDDZOKFLIOKPTA-UHFFFAOYSA-N
XLogP5.08
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.48
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 5-fluoro-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-3-(methylaminomethyl)indole-2-carboxylate?
The IUPAC name of ethyl 5-fluoro-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-3-(methylaminomethyl)indole-2-carboxylate (CID 68577584) is ethyl 5-fluoro-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-3-(methylaminomethyl)indole-2-carboxylate.
What is the SMILES notation for ethyl 5-fluoro-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-3-(methylaminomethyl)indole-2-carboxylate?
The canonical SMILES for ethyl 5-fluoro-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-3-(methylaminomethyl)indole-2-carboxylate is CCOC(=O)c1c(CNC)c2cc(F)ccc2n1Cc1csc2ccc(F)cc12.
What is the InChIKey of ethyl 5-fluoro-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-3-(methylaminomethyl)indole-2-carboxylate?
The InChIKey is DDDZOKFLIOKPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N2O2S/c1-3-28-22(27)21-18(10-25-2)17-9-14(23)4-6-19(17)26(21)11-13-12-29-20-7-5-15(24)8-16(13)20/h4-9,12,25H,3,10-11H2,1-2H3.
What are the key properties of ethyl 5-fluoro-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-3-(methylaminomethyl)indole-2-carboxylate?
ethyl 5-fluoro-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-3-(methylaminomethyl)indole-2-carboxylate has a molecular weight of 414.48 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-fluoro-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-3-(methylaminomethyl)indole-2-carboxylate is sourced from PubChem (CID 68577584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).