5-[5-[(cyclopentylmethylamino)methyl]furan-3-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid

C29H37F3N4O6S — CID 66722757

About 5-[5-[(cyclopentylmethylamino)methyl]furan-3-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid

5-[5-[(cyclopentylmethylamino)methyl]furan-3-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 66722757) has the molecular formula C29H37F3N4O6S and a molecular weight of 626.70 g/mol. Its IUPAC name is 5-[5-[(cyclopentylmethylamino)methyl]furan-3-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-[5-[(cyclopentylmethylamino)methyl]furan-3-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 66722757
• Molecular Formula: C29H37F3N4O6S
• Molecular Weight: 626.70 g/mol
• Exact Mass: 626.24
• IUPAC Name: 5-[5-[(cyclopentylmethylamino)methyl]furan-3-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CCS(=O)(=O)N1CCC(c2c[nH]c3c(C(N)=O)cc(-c4coc(CNCC5CCCC5)c4)cc23)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H36N4O4S.C2HF3O2/c1-2-36(33,34)31-9-7-19(8-10-31)25-16-30-26-23(25)12-20(13-24(26)27(28)32)21-11-22(35-17-21)15-29-14-18-5-3-4-6-18;3-2(4,5)1(6)7/h11-13,16-19,29-30H,2-10,14-15H2,1H3,(H2,28,32);(H,6,7)
• InChIKey: UGQWHBKDTOZCHC-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 158.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.70
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-[5-[(cyclopentylmethylamino)methyl]furan-3-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid (CID 66722757) is 5-[5-[(cyclopentylmethylamino)methyl]furan-3-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 5-[5-[(cyclopentylmethylamino)methyl]furan-3-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid is CCS(=O)(=O)N1CCC(c2c[nH]c3c(C(N)=O)cc(-c4coc(CNCC5CCCC5)c4)cc23)CC1.O=C(O)C(F)(F)F.

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

The InChIKey is UGQWHBKDTOZCHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O4S.C2HF3O2/c1-2-36(33,34)31-9-7-19(8-10-31)25-16-30-26-23(25)12-20(13-24(26)27(28)32)21-11-22(35-17-21)15-29-14-18-5-3-4-6-18;3-2(4,5)1(6)7/h11-13,16-19,29-30H,2-10,14-15H2,1H3,(H2,28,32);(H,6,7).

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

5-[5-[(cyclopentylmethylamino)methyl]furan-3-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 626.70 g/mol, XLogP of 4.97, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[(cyclopentylmethylamino)methyl]furan-3-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66722757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).