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

C25H26F3N3O2S — CID 59259445

IUPAC3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-(4-pyrrolidin-1-ylphenyl)sulfonyl-5-(trifluoromethyl)indole
SMILESCN1CC=C(c2cn(S(=O)(=O)c3ccc(N4CCCC4)cc3)c3ccc(C(F)(F)F)cc23)CC1
InChIInChI=1S/C25H26F3N3O2S/c1-29-14-10-18(11-15-29)23-17-31(24-9-4-19(16-22(23)24)25(26,27)28)34(32,33)21-7-5-20(6-8-21)30-12-2-3-13-30/h4-10,16-17H,2-3,11-15H2,1H3
InChIKeyIBMINFYMGAIPOE-UHFFFAOYSA-N
MW489.56 g/mol
LogP5.22
Rot. Bonds4

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

3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-(4-pyrrolidin-1-ylphenyl)sulfonyl-5-(trifluoromethyl)indole (PubChem CID 59259445) has the molecular formula C25H26F3N3O2S and a molecular weight of 489.56 g/mol. Its IUPAC name is 3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-(4-pyrrolidin-1-ylphenyl)sulfonyl-5-(trifluoromethyl)indole.

Molecular Properties

Compound Name3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-(4-pyrrolidin-1-ylphenyl)sulfonyl-5-(trifluoromethyl)indole
PubChem CID59259445
Molecular FormulaC25H26F3N3O2S
Molecular Weight489.56 g/mol
Exact Mass489.17
IUPAC Name3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-(4-pyrrolidin-1-ylphenyl)sulfonyl-5-(trifluoromethyl)indole
SMILESCN1CC=C(c2cn(S(=O)(=O)c3ccc(N4CCCC4)cc3)c3ccc(C(F)(F)F)cc23)CC1
InChIInChI=1S/C25H26F3N3O2S/c1-29-14-10-18(11-15-29)23-17-31(24-9-4-19(16-22(23)24)25(26,27)28)34(32,33)21-7-5-20(6-8-21)30-12-2-3-13-30/h4-10,16-17H,2-3,11-15H2,1H3
InChIKeyIBMINFYMGAIPOE-UHFFFAOYSA-N
XLogP5.22
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.56
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-(4-pyrrolidin-1-ylphenyl)sulfonyl-5-(trifluoromethyl)indole?
The IUPAC name of 3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-(4-pyrrolidin-1-ylphenyl)sulfonyl-5-(trifluoromethyl)indole (CID 59259445) is 3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-(4-pyrrolidin-1-ylphenyl)sulfonyl-5-(trifluoromethyl)indole.
What is the SMILES notation for 3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-(4-pyrrolidin-1-ylphenyl)sulfonyl-5-(trifluoromethyl)indole?
The canonical SMILES for 3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-(4-pyrrolidin-1-ylphenyl)sulfonyl-5-(trifluoromethyl)indole is CN1CC=C(c2cn(S(=O)(=O)c3ccc(N4CCCC4)cc3)c3ccc(C(F)(F)F)cc23)CC1.
What is the InChIKey of 3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-(4-pyrrolidin-1-ylphenyl)sulfonyl-5-(trifluoromethyl)indole?
The InChIKey is IBMINFYMGAIPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O2S/c1-29-14-10-18(11-15-29)23-17-31(24-9-4-19(16-22(23)24)25(26,27)28)34(32,33)21-7-5-20(6-8-21)30-12-2-3-13-30/h4-10,16-17H,2-3,11-15H2,1H3.
What are the key properties of 3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-(4-pyrrolidin-1-ylphenyl)sulfonyl-5-(trifluoromethyl)indole?
3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-(4-pyrrolidin-1-ylphenyl)sulfonyl-5-(trifluoromethyl)indole has a molecular weight of 489.56 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-(4-pyrrolidin-1-ylphenyl)sulfonyl-5-(trifluoromethyl)indole is sourced from PubChem (CID 59259445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).