N-(2,3-dihydroxypropyl)-N-methyl-2-[4-[[2-[3-(4-sulfamoylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]acetamide

C30H37F3N6O5S — CID 165372951

About N-(2,3-dihydroxypropyl)-N-methyl-2-[4-[[2-[3-(4-sulfamoylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]acetamide

N-(2,3-dihydroxypropyl)-N-methyl-2-[4-[[2-[3-(4-sulfamoylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]acetamide (PubChem CID 165372951) has the molecular formula C30H37F3N6O5S and a molecular weight of 650.72 g/mol. Its IUPAC name is N-(2,3-dihydroxypropyl)-N-methyl-2-[4-[[2-[3-(4-sulfamoylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(2,3-dihydroxypropyl)-N-methyl-2-[4-[[2-[3-(4-sulfamoylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]acetamide
• PubChem CID: 165372951
• Molecular Formula: C30H37F3N6O5S
• Molecular Weight: 650.72 g/mol
• Exact Mass: 650.25
• IUPAC Name: N-(2,3-dihydroxypropyl)-N-methyl-2-[4-[[2-[3-(4-sulfamoylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]acetamide
• SMILES: CN(CC(O)CO)C(=O)CN1CCC(Nc2cccc3c2cc(C#CCNc2ccc(S(N)(=O)=O)cc2)n3CC(F)(F)F)CC1
• InChI: InChI=1S/C30H37F3N6O5S/c1-37(17-24(41)19-40)29(42)18-38-14-11-22(12-15-38)36-27-5-2-6-28-26(27)16-23(39(28)20-30(31,32)33)4-3-13-35-21-7-9-25(10-8-21)45(34,43)44/h2,5-10,16,22,24,35-36,40-41H,11-15,17-20H2,1H3,(H2,34,43,44)
• InChIKey: NQGUGOWQQFVDBZ-UHFFFAOYSA-N
• XLogP: 2.00
• TPSA: 153.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.72
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydroxypropyl)-N-methyl-2-[4-[[2-[3-(4-sulfamoylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]acetamide?

The IUPAC name of N-(2,3-dihydroxypropyl)-N-methyl-2-[4-[[2-[3-(4-sulfamoylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]acetamide (CID 165372951) is N-(2,3-dihydroxypropyl)-N-methyl-2-[4-[[2-[3-(4-sulfamoylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]acetamide.

What is the SMILES notation for N-(2,3-dihydroxypropyl)-N-methyl-2-[4-[[2-[3-(4-sulfamoylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]acetamide?

The canonical SMILES for N-(2,3-dihydroxypropyl)-N-methyl-2-[4-[[2-[3-(4-sulfamoylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]acetamide is CN(CC(O)CO)C(=O)CN1CCC(Nc2cccc3c2cc(C#CCNc2ccc(S(N)(=O)=O)cc2)n3CC(F)(F)F)CC1.

What is the InChIKey of N-(2,3-dihydroxypropyl)-N-methyl-2-[4-[[2-[3-(4-sulfamoylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]acetamide?

The InChIKey is NQGUGOWQQFVDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F3N6O5S/c1-37(17-24(41)19-40)29(42)18-38-14-11-22(12-15-38)36-27-5-2-6-28-26(27)16-23(39(28)20-30(31,32)33)4-3-13-35-21-7-9-25(10-8-21)45(34,43)44/h2,5-10,16,22,24,35-36,40-41H,11-15,17-20H2,1H3,(H2,34,43,44).

What are the key properties of N-(2,3-dihydroxypropyl)-N-methyl-2-[4-[[2-[3-(4-sulfamoylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]acetamide?

N-(2,3-dihydroxypropyl)-N-methyl-2-[4-[[2-[3-(4-sulfamoylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]acetamide has a molecular weight of 650.72 g/mol, XLogP of 2.00, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dihydroxypropyl)-N-methyl-2-[4-[[2-[3-(4-sulfamoylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]acetamide is sourced from PubChem (CID 165372951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).