ethyl 2-[3-(4-fluorophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]-1,3-thiazole-4-carboxylate

C25H20FN3O3S — CID 66998166

IUPACethyl 2-[3-(4-fluorophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-c2ccc3c(c2)c2cc(-c4ccc(F)cc4)c(=O)n(C)c2n3C)n1
InChIInChI=1S/C25H20FN3O3S/c1-4-32-25(31)20-13-33-22(27-20)15-7-10-21-18(11-15)19-12-17(14-5-8-16(26)9-6-14)24(30)29(3)23(19)28(21)2/h5-13H,4H2,1-3H3
InChIKeyNMXUKMNPRYUDIB-UHFFFAOYSA-N
MW461.52 g/mol
LogP5.14
Rot. Bonds4

About ethyl 2-[3-(4-fluorophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]-1,3-thiazole-4-carboxylate

ethyl 2-[3-(4-fluorophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]-1,3-thiazole-4-carboxylate (PubChem CID 66998166) has the molecular formula C25H20FN3O3S and a molecular weight of 461.52 g/mol. Its IUPAC name is ethyl 2-[3-(4-fluorophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-(4-fluorophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]-1,3-thiazole-4-carboxylate
PubChem CID66998166
Molecular FormulaC25H20FN3O3S
Molecular Weight461.52 g/mol
Exact Mass461.12
IUPAC Nameethyl 2-[3-(4-fluorophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-c2ccc3c(c2)c2cc(-c4ccc(F)cc4)c(=O)n(C)c2n3C)n1
InChIInChI=1S/C25H20FN3O3S/c1-4-32-25(31)20-13-33-22(27-20)15-7-10-21-18(11-15)19-12-17(14-5-8-16(26)9-6-14)24(30)29(3)23(19)28(21)2/h5-13H,4H2,1-3H3
InChIKeyNMXUKMNPRYUDIB-UHFFFAOYSA-N
XLogP5.14
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.52
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(4-fluorophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[3-(4-fluorophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]-1,3-thiazole-4-carboxylate (CID 66998166) is ethyl 2-[3-(4-fluorophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[3-(4-fluorophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[3-(4-fluorophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(-c2ccc3c(c2)c2cc(-c4ccc(F)cc4)c(=O)n(C)c2n3C)n1.
What is the InChIKey of ethyl 2-[3-(4-fluorophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is NMXUKMNPRYUDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN3O3S/c1-4-32-25(31)20-13-33-22(27-20)15-7-10-21-18(11-15)19-12-17(14-5-8-16(26)9-6-14)24(30)29(3)23(19)28(21)2/h5-13H,4H2,1-3H3.
What are the key properties of ethyl 2-[3-(4-fluorophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]-1,3-thiazole-4-carboxylate?
ethyl 2-[3-(4-fluorophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 461.52 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(4-fluorophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 66998166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).