tert-butyl 6-cyclopropyl-2-[5-(1,1,1-trifluoropropan-2-ylamino)sulfanyl-2-pyridinyl]indole-1-carboxylate

C24H26F3N3O2S — CID 91399874

About tert-butyl 6-cyclopropyl-2-[5-(1,1,1-trifluoropropan-2-ylamino)sulfanyl-2-pyridinyl]indole-1-carboxylate

tert-butyl 6-cyclopropyl-2-[5-(1,1,1-trifluoropropan-2-ylamino)sulfanyl-2-pyridinyl]indole-1-carboxylate (PubChem CID 91399874) has the molecular formula C24H26F3N3O2S and a molecular weight of 477.55 g/mol. Its IUPAC name is tert-butyl 6-cyclopropyl-2-[5-(1,1,1-trifluoropropan-2-ylamino)sulfanyl-2-pyridinyl]indole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-cyclopropyl-2-[5-(1,1,1-trifluoropropan-2-ylamino)sulfanyl-2-pyridinyl]indole-1-carboxylate
• PubChem CID: 91399874
• Molecular Formula: C24H26F3N3O2S
• Molecular Weight: 477.55 g/mol
• Exact Mass: 477.17
• IUPAC Name: tert-butyl 6-cyclopropyl-2-[5-(1,1,1-trifluoropropan-2-ylamino)sulfanyl-2-pyridinyl]indole-1-carboxylate
• SMILES: CC(NSc1ccc(-c2cc3ccc(C4CC4)cc3n2C(=O)OC(C)(C)C)nc1)C(F)(F)F
• InChI: InChI=1S/C24H26F3N3O2S/c1-14(24(25,26)27)29-33-18-9-10-19(28-13-18)21-12-17-8-7-16(15-5-6-15)11-20(17)30(21)22(31)32-23(2,3)4/h7-15,29H,5-6H2,1-4H3
• InChIKey: KCHRMDBPJVEKOZ-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.55
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl 6-cyclopropyl-2-[5-(1,1,1-trifluoropropan-2-ylamino)sulfanyl-2-pyridinyl]indole-1-carboxylate (CID 91399874) is tert-butyl 6-cyclopropyl-2-[5-(1,1,1-trifluoropropan-2-ylamino)sulfanyl-2-pyridinyl]indole-1-carboxylate.

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

The canonical SMILES for tert-butyl 6-cyclopropyl-2-[5-(1,1,1-trifluoropropan-2-ylamino)sulfanyl-2-pyridinyl]indole-1-carboxylate is CC(NSc1ccc(-c2cc3ccc(C4CC4)cc3n2C(=O)OC(C)(C)C)nc1)C(F)(F)F.

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

The InChIKey is KCHRMDBPJVEKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N3O2S/c1-14(24(25,26)27)29-33-18-9-10-19(28-13-18)21-12-17-8-7-16(15-5-6-15)11-20(17)30(21)22(31)32-23(2,3)4/h7-15,29H,5-6H2,1-4H3.

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

tert-butyl 6-cyclopropyl-2-[5-(1,1,1-trifluoropropan-2-ylamino)sulfanyl-2-pyridinyl]indole-1-carboxylate has a molecular weight of 477.55 g/mol, XLogP of 6.91, 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-(1,1,1-trifluoropropan-2-ylamino)sulfanyl-2-pyridinyl]indole-1-carboxylate is sourced from PubChem (CID 91399874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).