2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-5-[[1-[4-[cyclopropyl(sulfino)amino]phenyl]-2-hydroxyethyl]carbamoyl]-1-(2-fluoroethyl)indole

C30H28ClF4N3O4S — CID 175606423

About 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-5-[[1-[4-[cyclopropyl(sulfino)amino]phenyl]-2-hydroxyethyl]carbamoyl]-1-(2-fluoroethyl)indole

2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-5-[[1-[4-[cyclopropyl(sulfino)amino]phenyl]-2-hydroxyethyl]carbamoyl]-1-(2-fluoroethyl)indole (PubChem CID 175606423) has the molecular formula C30H28ClF4N3O4S and a molecular weight of 638.08 g/mol. Its IUPAC name is 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-5-[[1-[4-[cyclopropyl(sulfino)amino]phenyl]-2-hydroxyethyl]carbamoyl]-1-(2-fluoroethyl)indole.

Molecular Properties

• Compound Name: 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-5-[[1-[4-[cyclopropyl(sulfino)amino]phenyl]-2-hydroxyethyl]carbamoyl]-1-(2-fluoroethyl)indole
• PubChem CID: 175606423
• Molecular Formula: C30H28ClF4N3O4S
• Molecular Weight: 638.08 g/mol
• Exact Mass: 637.14
• IUPAC Name: 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-5-[[1-[4-[cyclopropyl(sulfino)amino]phenyl]-2-hydroxyethyl]carbamoyl]-1-(2-fluoroethyl)indole
• SMILES: O=C(NC(CO)c1ccc(N(C2CC2)S(=O)O)cc1)c1ccc2c(c1)cc(Cc1ccc(Cl)cc1C(F)(F)F)n2CCF
• InChI: InChI=1S/C30H28ClF4N3O4S/c31-22-5-1-19(26(16-22)30(33,34)35)14-25-15-21-13-20(4-10-28(21)37(25)12-11-32)29(40)36-27(17-39)18-2-6-23(7-3-18)38(43(41)42)24-8-9-24/h1-7,10,13,15-16,24,27,39H,8-9,11-12,14,17H2,(H,36,40)(H,41,42)
• InChIKey: BHYOWRJZNCVVFB-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 94.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.08
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-5-[[1-[4-[cyclopropyl(sulfino)amino]phenyl]-2-hydroxyethyl]carbamoyl]-1-(2-fluoroethyl)indole?

The IUPAC name of 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-5-[[1-[4-[cyclopropyl(sulfino)amino]phenyl]-2-hydroxyethyl]carbamoyl]-1-(2-fluoroethyl)indole (CID 175606423) is 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-5-[[1-[4-[cyclopropyl(sulfino)amino]phenyl]-2-hydroxyethyl]carbamoyl]-1-(2-fluoroethyl)indole.

What is the SMILES notation for 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-5-[[1-[4-[cyclopropyl(sulfino)amino]phenyl]-2-hydroxyethyl]carbamoyl]-1-(2-fluoroethyl)indole?

The canonical SMILES for 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-5-[[1-[4-[cyclopropyl(sulfino)amino]phenyl]-2-hydroxyethyl]carbamoyl]-1-(2-fluoroethyl)indole is O=C(NC(CO)c1ccc(N(C2CC2)S(=O)O)cc1)c1ccc2c(c1)cc(Cc1ccc(Cl)cc1C(F)(F)F)n2CCF.

What is the InChIKey of 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-5-[[1-[4-[cyclopropyl(sulfino)amino]phenyl]-2-hydroxyethyl]carbamoyl]-1-(2-fluoroethyl)indole?

The InChIKey is BHYOWRJZNCVVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClF4N3O4S/c31-22-5-1-19(26(16-22)30(33,34)35)14-25-15-21-13-20(4-10-28(21)37(25)12-11-32)29(40)36-27(17-39)18-2-6-23(7-3-18)38(43(41)42)24-8-9-24/h1-7,10,13,15-16,24,27,39H,8-9,11-12,14,17H2,(H,36,40)(H,41,42).

What are the key properties of 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-5-[[1-[4-[cyclopropyl(sulfino)amino]phenyl]-2-hydroxyethyl]carbamoyl]-1-(2-fluoroethyl)indole?

2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-5-[[1-[4-[cyclopropyl(sulfino)amino]phenyl]-2-hydroxyethyl]carbamoyl]-1-(2-fluoroethyl)indole has a molecular weight of 638.08 g/mol, XLogP of 6.44, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-5-[[1-[4-[cyclopropyl(sulfino)amino]phenyl]-2-hydroxyethyl]carbamoyl]-1-(2-fluoroethyl)indole is sourced from PubChem (CID 175606423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).