methyl 5-[5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]sulfonylfuran-2-carboxylate

C20H19FN2O5S — CID 24743563

IUPACmethyl 5-[5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]sulfonylfuran-2-carboxylate
SMILESCOC(=O)c1ccc(S(=O)(=O)n2cc(C3=CCN(C)CC3)c3cc(F)ccc32)o1
InChIInChI=1S/C20H19FN2O5S/c1-22-9-7-13(8-10-22)16-12-23(17-4-3-14(21)11-15(16)17)29(25,26)19-6-5-18(28-19)20(24)27-2/h3-7,11-12H,8-10H2,1-2H3
InChIKeyGLVICDPCBSHBEH-UHFFFAOYSA-N
MW418.45 g/mol
LogP3.12
Rot. Bonds4

About methyl 5-[5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]sulfonylfuran-2-carboxylate

methyl 5-[5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]sulfonylfuran-2-carboxylate (PubChem CID 24743563) has the molecular formula C20H19FN2O5S and a molecular weight of 418.45 g/mol. Its IUPAC name is methyl 5-[5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]sulfonylfuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]sulfonylfuran-2-carboxylate
PubChem CID24743563
Molecular FormulaC20H19FN2O5S
Molecular Weight418.45 g/mol
Exact Mass418.10
IUPAC Namemethyl 5-[5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]sulfonylfuran-2-carboxylate
SMILESCOC(=O)c1ccc(S(=O)(=O)n2cc(C3=CCN(C)CC3)c3cc(F)ccc32)o1
InChIInChI=1S/C20H19FN2O5S/c1-22-9-7-13(8-10-22)16-12-23(17-4-3-14(21)11-15(16)17)29(25,26)19-6-5-18(28-19)20(24)27-2/h3-7,11-12H,8-10H2,1-2H3
InChIKeyGLVICDPCBSHBEH-UHFFFAOYSA-N
XLogP3.12
TPSA81.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 5-[5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]sulfonylfuran-2-carboxylate with MolForge

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Related Compounds

CID 145971537
CID 145971537
CID 2738612
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CID 50936891
CID 50936891
CID 22504415
CID 22504415
CID 24743564
CID 24743564
CID 24743633
CID 24743633
CID 24743634
CID 24743634
CID 24743669
CID 24743669
CID 24743670
CID 24743670
CID 58920025
CID 58920025
CID 66787217
CID 66787217
CID 67152689
CID 67152689

Frequently Asked Questions

What is the IUPAC name of methyl 5-[5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]sulfonylfuran-2-carboxylate?
The IUPAC name of methyl 5-[5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]sulfonylfuran-2-carboxylate (CID 24743563) is methyl 5-[5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]sulfonylfuran-2-carboxylate.
What is the SMILES notation for methyl 5-[5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]sulfonylfuran-2-carboxylate?
The canonical SMILES for methyl 5-[5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]sulfonylfuran-2-carboxylate is COC(=O)c1ccc(S(=O)(=O)n2cc(C3=CCN(C)CC3)c3cc(F)ccc32)o1.
What is the InChIKey of methyl 5-[5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]sulfonylfuran-2-carboxylate?
The InChIKey is GLVICDPCBSHBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O5S/c1-22-9-7-13(8-10-22)16-12-23(17-4-3-14(21)11-15(16)17)29(25,26)19-6-5-18(28-19)20(24)27-2/h3-7,11-12H,8-10H2,1-2H3.
What are the key properties of methyl 5-[5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]sulfonylfuran-2-carboxylate?
methyl 5-[5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]sulfonylfuran-2-carboxylate has a molecular weight of 418.45 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]sulfonylfuran-2-carboxylate is sourced from PubChem (CID 24743563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).