ethyl 6-bromo-1-cyclopropyl-5-hydroxy-4-(pyrrolidin-1-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]indole-3-carboxylate

C27H28BrF3N2O3S — CID 67243244

About ethyl 6-bromo-1-cyclopropyl-5-hydroxy-4-(pyrrolidin-1-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]indole-3-carboxylate

ethyl 6-bromo-1-cyclopropyl-5-hydroxy-4-(pyrrolidin-1-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]indole-3-carboxylate (PubChem CID 67243244) has the molecular formula C27H28BrF3N2O3S and a molecular weight of 597.50 g/mol. Its IUPAC name is ethyl 6-bromo-1-cyclopropyl-5-hydroxy-4-(pyrrolidin-1-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]indole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-bromo-1-cyclopropyl-5-hydroxy-4-(pyrrolidin-1-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]indole-3-carboxylate
• PubChem CID: 67243244
• Molecular Formula: C27H28BrF3N2O3S
• Molecular Weight: 597.50 g/mol
• Exact Mass: 596.10
• IUPAC Name: ethyl 6-bromo-1-cyclopropyl-5-hydroxy-4-(pyrrolidin-1-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]indole-3-carboxylate
• SMILES: CCOC(=O)c1c(CSc2cccc(C(F)(F)F)c2)n(C2CC2)c2cc(Br)c(O)c(CN3CCCC3)c12
• InChI: InChI=1S/C27H28BrF3N2O3S/c1-2-36-26(35)24-22(15-37-18-7-5-6-16(12-18)27(29,30)31)33(17-8-9-17)21-13-20(28)25(34)19(23(21)24)14-32-10-3-4-11-32/h5-7,12-13,17,34H,2-4,8-11,14-15H2,1H3
• InChIKey: WWIGGQASGXBHRL-UHFFFAOYSA-N
• XLogP: 7.53
• TPSA: 54.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.50
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-1-cyclopropyl-5-hydroxy-4-(pyrrolidin-1-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]indole-3-carboxylate?

The IUPAC name of ethyl 6-bromo-1-cyclopropyl-5-hydroxy-4-(pyrrolidin-1-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]indole-3-carboxylate (CID 67243244) is ethyl 6-bromo-1-cyclopropyl-5-hydroxy-4-(pyrrolidin-1-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]indole-3-carboxylate.

What is the SMILES notation for ethyl 6-bromo-1-cyclopropyl-5-hydroxy-4-(pyrrolidin-1-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]indole-3-carboxylate?

The canonical SMILES for ethyl 6-bromo-1-cyclopropyl-5-hydroxy-4-(pyrrolidin-1-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]indole-3-carboxylate is CCOC(=O)c1c(CSc2cccc(C(F)(F)F)c2)n(C2CC2)c2cc(Br)c(O)c(CN3CCCC3)c12.

What is the InChIKey of ethyl 6-bromo-1-cyclopropyl-5-hydroxy-4-(pyrrolidin-1-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]indole-3-carboxylate?

The InChIKey is WWIGGQASGXBHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrF3N2O3S/c1-2-36-26(35)24-22(15-37-18-7-5-6-16(12-18)27(29,30)31)33(17-8-9-17)21-13-20(28)25(34)19(23(21)24)14-32-10-3-4-11-32/h5-7,12-13,17,34H,2-4,8-11,14-15H2,1H3.

What are the key properties of ethyl 6-bromo-1-cyclopropyl-5-hydroxy-4-(pyrrolidin-1-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]indole-3-carboxylate?

ethyl 6-bromo-1-cyclopropyl-5-hydroxy-4-(pyrrolidin-1-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]indole-3-carboxylate has a molecular weight of 597.50 g/mol, XLogP of 7.53, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-bromo-1-cyclopropyl-5-hydroxy-4-(pyrrolidin-1-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]indole-3-carboxylate is sourced from PubChem (CID 67243244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).