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

C21H19F3N2O5S — CID 24743564

IUPACmethyl 5-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonylfuran-2-carboxylate
SMILESCOC(=O)c1ccc(S(=O)(=O)n2cc(C3=CCN(C)CC3)c3cc(C(F)(F)F)ccc32)o1
InChIInChI=1S/C21H19F3N2O5S/c1-25-9-7-13(8-10-25)16-12-26(17-4-3-14(11-15(16)17)21(22,23)24)32(28,29)19-6-5-18(31-19)20(27)30-2/h3-7,11-12H,8-10H2,1-2H3
InChIKeyPPBICKXBGOWKFM-UHFFFAOYSA-N
MW468.45 g/mol
LogP4.00
Rot. Bonds4

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

methyl 5-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonylfuran-2-carboxylate (PubChem CID 24743564) has the molecular formula C21H19F3N2O5S and a molecular weight of 468.45 g/mol. Its IUPAC name is methyl 5-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonylfuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonylfuran-2-carboxylate
PubChem CID24743564
Molecular FormulaC21H19F3N2O5S
Molecular Weight468.45 g/mol
Exact Mass468.10
IUPAC Namemethyl 5-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonylfuran-2-carboxylate
SMILESCOC(=O)c1ccc(S(=O)(=O)n2cc(C3=CCN(C)CC3)c3cc(C(F)(F)F)ccc32)o1
InChIInChI=1S/C21H19F3N2O5S/c1-25-9-7-13(8-10-25)16-12-26(17-4-3-14(11-15(16)17)21(22,23)24)32(28,29)19-6-5-18(31-19)20(27)30-2/h3-7,11-12H,8-10H2,1-2H3
InChIKeyPPBICKXBGOWKFM-UHFFFAOYSA-N
XLogP4.00
TPSA81.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.45
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonylfuran-2-carboxylate?
The IUPAC name of methyl 5-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonylfuran-2-carboxylate (CID 24743564) is methyl 5-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonylfuran-2-carboxylate.
What is the SMILES notation for methyl 5-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonylfuran-2-carboxylate?
The canonical SMILES for methyl 5-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonylfuran-2-carboxylate is COC(=O)c1ccc(S(=O)(=O)n2cc(C3=CCN(C)CC3)c3cc(C(F)(F)F)ccc32)o1.
What is the InChIKey of methyl 5-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonylfuran-2-carboxylate?
The InChIKey is PPBICKXBGOWKFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O5S/c1-25-9-7-13(8-10-25)16-12-26(17-4-3-14(11-15(16)17)21(22,23)24)32(28,29)19-6-5-18(31-19)20(27)30-2/h3-7,11-12H,8-10H2,1-2H3.
What are the key properties of methyl 5-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonylfuran-2-carboxylate?
methyl 5-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonylfuran-2-carboxylate has a molecular weight of 468.45 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonylfuran-2-carboxylate is sourced from PubChem (CID 24743564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).