N-[3-methoxy-4-(pyridin-4-ylsulfonylmethyl)-2-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide

C23H20F3N3O4S — CID 70011670

IUPACN-[3-methoxy-4-(pyridin-4-ylsulfonylmethyl)-2-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide
SMILESCOc1c(CS(=O)(=O)c2ccncc2)ccc(NC(=O)N2CCc3ccccc32)c1C(F)(F)F
InChIInChI=1S/C23H20F3N3O4S/c1-33-21-16(14-34(31,32)17-8-11-27-12-9-17)6-7-18(20(21)23(24,25)26)28-22(30)29-13-10-15-4-2-3-5-19(15)29/h2-9,11-12H,10,13-14H2,1H3,(H,28,30)
InChIKeyOZTOUOFLTKWGPU-UHFFFAOYSA-N
MW491.49 g/mol
LogP4.68
Rot. Bonds5

About N-[3-methoxy-4-(pyridin-4-ylsulfonylmethyl)-2-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide

N-[3-methoxy-4-(pyridin-4-ylsulfonylmethyl)-2-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide (PubChem CID 70011670) has the molecular formula C23H20F3N3O4S and a molecular weight of 491.49 g/mol. Its IUPAC name is N-[3-methoxy-4-(pyridin-4-ylsulfonylmethyl)-2-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide.

Molecular Properties

Compound NameN-[3-methoxy-4-(pyridin-4-ylsulfonylmethyl)-2-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide
PubChem CID70011670
Molecular FormulaC23H20F3N3O4S
Molecular Weight491.49 g/mol
Exact Mass491.11
IUPAC NameN-[3-methoxy-4-(pyridin-4-ylsulfonylmethyl)-2-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide
SMILESCOc1c(CS(=O)(=O)c2ccncc2)ccc(NC(=O)N2CCc3ccccc32)c1C(F)(F)F
InChIInChI=1S/C23H20F3N3O4S/c1-33-21-16(14-34(31,32)17-8-11-27-12-9-17)6-7-18(20(21)23(24,25)26)28-22(30)29-13-10-15-4-2-3-5-19(15)29/h2-9,11-12H,10,13-14H2,1H3,(H,28,30)
InChIKeyOZTOUOFLTKWGPU-UHFFFAOYSA-N
XLogP4.68
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.49
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-methoxy-4-(pyridin-4-ylsulfonylmethyl)-2-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide?
The IUPAC name of N-[3-methoxy-4-(pyridin-4-ylsulfonylmethyl)-2-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide (CID 70011670) is N-[3-methoxy-4-(pyridin-4-ylsulfonylmethyl)-2-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide.
What is the SMILES notation for N-[3-methoxy-4-(pyridin-4-ylsulfonylmethyl)-2-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide?
The canonical SMILES for N-[3-methoxy-4-(pyridin-4-ylsulfonylmethyl)-2-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide is COc1c(CS(=O)(=O)c2ccncc2)ccc(NC(=O)N2CCc3ccccc32)c1C(F)(F)F.
What is the InChIKey of N-[3-methoxy-4-(pyridin-4-ylsulfonylmethyl)-2-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide?
The InChIKey is OZTOUOFLTKWGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O4S/c1-33-21-16(14-34(31,32)17-8-11-27-12-9-17)6-7-18(20(21)23(24,25)26)28-22(30)29-13-10-15-4-2-3-5-19(15)29/h2-9,11-12H,10,13-14H2,1H3,(H,28,30).
What are the key properties of N-[3-methoxy-4-(pyridin-4-ylsulfonylmethyl)-2-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide?
N-[3-methoxy-4-(pyridin-4-ylsulfonylmethyl)-2-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide has a molecular weight of 491.49 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methoxy-4-(pyridin-4-ylsulfonylmethyl)-2-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide is sourced from PubChem (CID 70011670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).