1-(2,5-dimethylfuran-3-yl)sulfonyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole

C21H21F3N2O3S — CID 24743634

IUPAC1-(2,5-dimethylfuran-3-yl)sulfonyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole
SMILESCc1cc(S(=O)(=O)n2cc(C3=CCN(C)CC3)c3cc(C(F)(F)F)ccc32)c(C)o1
InChIInChI=1S/C21H21F3N2O3S/c1-13-10-20(14(2)29-13)30(27,28)26-12-18(15-6-8-25(3)9-7-15)17-11-16(21(22,23)24)4-5-19(17)26/h4-6,10-12H,7-9H2,1-3H3
InChIKeyZRQQUZGARBUXQR-UHFFFAOYSA-N
MW438.47 g/mol
LogP4.83
Rot. Bonds3

About 1-(2,5-dimethylfuran-3-yl)sulfonyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole

1-(2,5-dimethylfuran-3-yl)sulfonyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole (PubChem CID 24743634) has the molecular formula C21H21F3N2O3S and a molecular weight of 438.47 g/mol. Its IUPAC name is 1-(2,5-dimethylfuran-3-yl)sulfonyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole.

Molecular Properties

Compound Name1-(2,5-dimethylfuran-3-yl)sulfonyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole
PubChem CID24743634
Molecular FormulaC21H21F3N2O3S
Molecular Weight438.47 g/mol
Exact Mass438.12
IUPAC Name1-(2,5-dimethylfuran-3-yl)sulfonyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole
SMILESCc1cc(S(=O)(=O)n2cc(C3=CCN(C)CC3)c3cc(C(F)(F)F)ccc32)c(C)o1
InChIInChI=1S/C21H21F3N2O3S/c1-13-10-20(14(2)29-13)30(27,28)26-12-18(15-6-8-25(3)9-7-15)17-11-16(21(22,23)24)4-5-19(17)26/h4-6,10-12H,7-9H2,1-3H3
InChIKeyZRQQUZGARBUXQR-UHFFFAOYSA-N
XLogP4.83
TPSA55.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.47
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylfuran-3-yl)sulfonyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole?
The IUPAC name of 1-(2,5-dimethylfuran-3-yl)sulfonyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole (CID 24743634) is 1-(2,5-dimethylfuran-3-yl)sulfonyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole.
What is the SMILES notation for 1-(2,5-dimethylfuran-3-yl)sulfonyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole?
The canonical SMILES for 1-(2,5-dimethylfuran-3-yl)sulfonyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole is Cc1cc(S(=O)(=O)n2cc(C3=CCN(C)CC3)c3cc(C(F)(F)F)ccc32)c(C)o1.
What is the InChIKey of 1-(2,5-dimethylfuran-3-yl)sulfonyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole?
The InChIKey is ZRQQUZGARBUXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O3S/c1-13-10-20(14(2)29-13)30(27,28)26-12-18(15-6-8-25(3)9-7-15)17-11-16(21(22,23)24)4-5-19(17)26/h4-6,10-12H,7-9H2,1-3H3.
What are the key properties of 1-(2,5-dimethylfuran-3-yl)sulfonyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole?
1-(2,5-dimethylfuran-3-yl)sulfonyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole has a molecular weight of 438.47 g/mol, XLogP of 4.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylfuran-3-yl)sulfonyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole is sourced from PubChem (CID 24743634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).