tert-butyl 6-cyclopropyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate

C24H26F3N3O4S — CID 66730765

About tert-butyl 6-cyclopropyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate

tert-butyl 6-cyclopropyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate (PubChem CID 66730765) has the molecular formula C24H26F3N3O4S and a molecular weight of 509.55 g/mol. Its IUPAC name is tert-butyl 6-cyclopropyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-cyclopropyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate
• PubChem CID: 66730765
• Molecular Formula: C24H26F3N3O4S
• Molecular Weight: 509.55 g/mol
• Exact Mass: 509.16
• IUPAC Name: tert-butyl 6-cyclopropyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate
• SMILES: C[C@H](NS(=O)(=O)c1ccc(-c2cc3ccc(C4CC4)cc3n2C(=O)OC(C)(C)C)nc1)C(F)(F)F
• InChI: InChI=1S/C24H26F3N3O4S/c1-14(24(25,26)27)29-35(32,33)18-9-10-19(28-13-18)21-12-17-8-7-16(15-5-6-15)11-20(17)30(21)22(31)34-23(2,3)4/h7-15,29H,5-6H2,1-4H3/t14-/m0/s1
• InChIKey: KQUVQMNVRYPNRQ-AWEZNQCLSA-N
• XLogP: 5.59
• TPSA: 90.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.55
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-cyclopropyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate?

The IUPAC name of tert-butyl 6-cyclopropyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate (CID 66730765) is tert-butyl 6-cyclopropyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate.

What is the SMILES notation for tert-butyl 6-cyclopropyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate?

The canonical SMILES for tert-butyl 6-cyclopropyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate is C[C@H](NS(=O)(=O)c1ccc(-c2cc3ccc(C4CC4)cc3n2C(=O)OC(C)(C)C)nc1)C(F)(F)F.

What is the InChIKey of tert-butyl 6-cyclopropyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate?

The InChIKey is KQUVQMNVRYPNRQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H26F3N3O4S/c1-14(24(25,26)27)29-35(32,33)18-9-10-19(28-13-18)21-12-17-8-7-16(15-5-6-15)11-20(17)30(21)22(31)34-23(2,3)4/h7-15,29H,5-6H2,1-4H3/t14-/m0/s1.

What are the key properties of tert-butyl 6-cyclopropyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate?

tert-butyl 6-cyclopropyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate has a molecular weight of 509.55 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-cyclopropyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate is sourced from PubChem (CID 66730765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).