1-[4-(4-fluorophenoxy)phenyl]sulfonyl-N-methyl-N-(1-methylpiperidin-4-yl)-2,3-dihydroindole-3-carboxamide;2,2,2-trifluoroacetic acid

C30H31F4N3O6S — CID 68774657

About 1-[4-(4-fluorophenoxy)phenyl]sulfonyl-N-methyl-N-(1-methylpiperidin-4-yl)-2,3-dihydroindole-3-carboxamide;2,2,2-trifluoroacetic acid

1-[4-(4-fluorophenoxy)phenyl]sulfonyl-N-methyl-N-(1-methylpiperidin-4-yl)-2,3-dihydroindole-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 68774657) has the molecular formula C30H31F4N3O6S and a molecular weight of 637.65 g/mol. Its IUPAC name is 1-[4-(4-fluorophenoxy)phenyl]sulfonyl-N-methyl-N-(1-methylpiperidin-4-yl)-2,3-dihydroindole-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[4-(4-fluorophenoxy)phenyl]sulfonyl-N-methyl-N-(1-methylpiperidin-4-yl)-2,3-dihydroindole-3-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 68774657
• Molecular Formula: C30H31F4N3O6S
• Molecular Weight: 637.65 g/mol
• Exact Mass: 637.19
• IUPAC Name: 1-[4-(4-fluorophenoxy)phenyl]sulfonyl-N-methyl-N-(1-methylpiperidin-4-yl)-2,3-dihydroindole-3-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CN1CCC(N(C)C(=O)C2CN(S(=O)(=O)c3ccc(Oc4ccc(F)cc4)cc3)c3ccccc32)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H30FN3O4S.C2HF3O2/c1-30-17-15-21(16-18-30)31(2)28(33)26-19-32(27-6-4-3-5-25(26)27)37(34,35)24-13-11-23(12-14-24)36-22-9-7-20(29)8-10-22;3-2(4,5)1(6)7/h3-14,21,26H,15-19H2,1-2H3;(H,6,7)
• InChIKey: QHIRCSFRPGOZBC-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 107.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.65
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenoxy)phenyl]sulfonyl-N-methyl-N-(1-methylpiperidin-4-yl)-2,3-dihydroindole-3-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[4-(4-fluorophenoxy)phenyl]sulfonyl-N-methyl-N-(1-methylpiperidin-4-yl)-2,3-dihydroindole-3-carboxamide;2,2,2-trifluoroacetic acid (CID 68774657) is 1-[4-(4-fluorophenoxy)phenyl]sulfonyl-N-methyl-N-(1-methylpiperidin-4-yl)-2,3-dihydroindole-3-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[4-(4-fluorophenoxy)phenyl]sulfonyl-N-methyl-N-(1-methylpiperidin-4-yl)-2,3-dihydroindole-3-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[4-(4-fluorophenoxy)phenyl]sulfonyl-N-methyl-N-(1-methylpiperidin-4-yl)-2,3-dihydroindole-3-carboxamide;2,2,2-trifluoroacetic acid is CN1CCC(N(C)C(=O)C2CN(S(=O)(=O)c3ccc(Oc4ccc(F)cc4)cc3)c3ccccc32)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[4-(4-fluorophenoxy)phenyl]sulfonyl-N-methyl-N-(1-methylpiperidin-4-yl)-2,3-dihydroindole-3-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is QHIRCSFRPGOZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O4S.C2HF3O2/c1-30-17-15-21(16-18-30)31(2)28(33)26-19-32(27-6-4-3-5-25(26)27)37(34,35)24-13-11-23(12-14-24)36-22-9-7-20(29)8-10-22;3-2(4,5)1(6)7/h3-14,21,26H,15-19H2,1-2H3;(H,6,7).

What are the key properties of 1-[4-(4-fluorophenoxy)phenyl]sulfonyl-N-methyl-N-(1-methylpiperidin-4-yl)-2,3-dihydroindole-3-carboxamide;2,2,2-trifluoroacetic acid?

1-[4-(4-fluorophenoxy)phenyl]sulfonyl-N-methyl-N-(1-methylpiperidin-4-yl)-2,3-dihydroindole-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 637.65 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-fluorophenoxy)phenyl]sulfonyl-N-methyl-N-(1-methylpiperidin-4-yl)-2,3-dihydroindole-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68774657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).