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

C24H22F2N2O4S — CID 68580396

IUPACethyl 5-fluoro-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-3-[[methoxycarbonyl(methyl)amino]methyl]indole-2-carboxylate
SMILESCCOC(=O)c1c(CN(C)C(=O)OC)c2cc(F)ccc2n1Cc1csc2ccc(F)cc12
InChIInChI=1S/C24H22F2N2O4S/c1-4-32-23(29)22-19(12-27(2)24(30)31-3)18-10-15(25)5-7-20(18)28(22)11-14-13-33-21-8-6-16(26)9-17(14)21/h5-10,13H,4,11-12H2,1-3H3
InChIKeyILNVBIKZCXHKLQ-UHFFFAOYSA-N
MW472.51 g/mol
LogP5.56
Rot. Bonds6

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

ethyl 5-fluoro-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-3-[[methoxycarbonyl(methyl)amino]methyl]indole-2-carboxylate (PubChem CID 68580396) has the molecular formula C24H22F2N2O4S and a molecular weight of 472.51 g/mol. Its IUPAC name is ethyl 5-fluoro-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-3-[[methoxycarbonyl(methyl)amino]methyl]indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-fluoro-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-3-[[methoxycarbonyl(methyl)amino]methyl]indole-2-carboxylate
PubChem CID68580396
Molecular FormulaC24H22F2N2O4S
Molecular Weight472.51 g/mol
Exact Mass472.13
IUPAC Nameethyl 5-fluoro-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-3-[[methoxycarbonyl(methyl)amino]methyl]indole-2-carboxylate
SMILESCCOC(=O)c1c(CN(C)C(=O)OC)c2cc(F)ccc2n1Cc1csc2ccc(F)cc12
InChIInChI=1S/C24H22F2N2O4S/c1-4-32-23(29)22-19(12-27(2)24(30)31-3)18-10-15(25)5-7-20(18)28(22)11-14-13-33-21-8-6-16(26)9-17(14)21/h5-10,13H,4,11-12H2,1-3H3
InChIKeyILNVBIKZCXHKLQ-UHFFFAOYSA-N
XLogP5.56
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.51
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[[methoxycarbonyl(methyl)amino]methyl]indole-2-carboxylate?
The IUPAC name of ethyl 5-fluoro-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-3-[[methoxycarbonyl(methyl)amino]methyl]indole-2-carboxylate (CID 68580396) is ethyl 5-fluoro-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-3-[[methoxycarbonyl(methyl)amino]methyl]indole-2-carboxylate.
What is the SMILES notation for ethyl 5-fluoro-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-3-[[methoxycarbonyl(methyl)amino]methyl]indole-2-carboxylate?
The canonical SMILES for ethyl 5-fluoro-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-3-[[methoxycarbonyl(methyl)amino]methyl]indole-2-carboxylate is CCOC(=O)c1c(CN(C)C(=O)OC)c2cc(F)ccc2n1Cc1csc2ccc(F)cc12.
What is the InChIKey of ethyl 5-fluoro-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-3-[[methoxycarbonyl(methyl)amino]methyl]indole-2-carboxylate?
The InChIKey is ILNVBIKZCXHKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N2O4S/c1-4-32-23(29)22-19(12-27(2)24(30)31-3)18-10-15(25)5-7-20(18)28(22)11-14-13-33-21-8-6-16(26)9-17(14)21/h5-10,13H,4,11-12H2,1-3H3.
What are the key properties of ethyl 5-fluoro-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-3-[[methoxycarbonyl(methyl)amino]methyl]indole-2-carboxylate?
ethyl 5-fluoro-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-3-[[methoxycarbonyl(methyl)amino]methyl]indole-2-carboxylate has a molecular weight of 472.51 g/mol, XLogP of 5.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-fluoro-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-3-[[methoxycarbonyl(methyl)amino]methyl]indole-2-carboxylate is sourced from PubChem (CID 68580396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).