3-(1-ethylsulfonylpiperidin-4-yl)-5-[4-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]phenyl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid

C28H35F3N4O6S — CID 66722744

About 3-(1-ethylsulfonylpiperidin-4-yl)-5-[4-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]phenyl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid

3-(1-ethylsulfonylpiperidin-4-yl)-5-[4-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]phenyl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 66722744) has the molecular formula C28H35F3N4O6S and a molecular weight of 612.67 g/mol. Its IUPAC name is 3-(1-ethylsulfonylpiperidin-4-yl)-5-[4-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]phenyl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-(1-ethylsulfonylpiperidin-4-yl)-5-[4-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]phenyl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 66722744
• Molecular Formula: C28H35F3N4O6S
• Molecular Weight: 612.67 g/mol
• Exact Mass: 612.22
• IUPAC Name: 3-(1-ethylsulfonylpiperidin-4-yl)-5-[4-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]phenyl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CCS(=O)(=O)N1CCC(c2c[nH]c3c(C(N)=O)cc(-c4ccc(CN[C@H](C)CO)cc4)cc23)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H34N4O4S.C2HF3O2/c1-3-35(33,34)30-10-8-20(9-11-30)24-15-29-25-22(24)12-21(13-23(25)26(27)32)19-6-4-18(5-7-19)14-28-17(2)16-31;3-2(4,5)1(6)7/h4-7,12-13,15,17,20,28-29,31H,3,8-11,14,16H2,1-2H3,(H2,27,32);(H,6,7)/t17-;/m1./s1
• InChIKey: CODJLJCDJVLDFR-UNTBIKODSA-N
• XLogP: 3.57
• TPSA: 165.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.67
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethylsulfonylpiperidin-4-yl)-5-[4-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]phenyl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-(1-ethylsulfonylpiperidin-4-yl)-5-[4-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]phenyl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid (CID 66722744) is 3-(1-ethylsulfonylpiperidin-4-yl)-5-[4-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]phenyl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-(1-ethylsulfonylpiperidin-4-yl)-5-[4-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]phenyl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-(1-ethylsulfonylpiperidin-4-yl)-5-[4-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]phenyl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid is CCS(=O)(=O)N1CCC(c2c[nH]c3c(C(N)=O)cc(-c4ccc(CN[C@H](C)CO)cc4)cc23)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-(1-ethylsulfonylpiperidin-4-yl)-5-[4-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]phenyl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is CODJLJCDJVLDFR-UNTBIKODSA-N. The full InChI is InChI=1S/C26H34N4O4S.C2HF3O2/c1-3-35(33,34)30-10-8-20(9-11-30)24-15-29-25-22(24)12-21(13-23(25)26(27)32)19-6-4-18(5-7-19)14-28-17(2)16-31;3-2(4,5)1(6)7/h4-7,12-13,15,17,20,28-29,31H,3,8-11,14,16H2,1-2H3,(H2,27,32);(H,6,7)/t17-;/m1./s1.

What are the key properties of 3-(1-ethylsulfonylpiperidin-4-yl)-5-[4-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]phenyl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid?

3-(1-ethylsulfonylpiperidin-4-yl)-5-[4-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]phenyl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 612.67 g/mol, XLogP of 3.57, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-ethylsulfonylpiperidin-4-yl)-5-[4-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]phenyl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66722744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).