(2R)-1'-acetyl-4-chloro-2-cyclopropyl-N-(2-fluorophenyl)-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide

C30H28ClF2N3O4S — CID 118179253

About (2R)-1'-acetyl-4-chloro-2-cyclopropyl-N-(2-fluorophenyl)-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide

(2R)-1'-acetyl-4-chloro-2-cyclopropyl-N-(2-fluorophenyl)-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide (PubChem CID 118179253) has the molecular formula C30H28ClF2N3O4S and a molecular weight of 600.09 g/mol. Its IUPAC name is (2R)-1'-acetyl-4-chloro-2-cyclopropyl-N-(2-fluorophenyl)-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide.

Molecular Properties

• Compound Name: (2R)-1'-acetyl-4-chloro-2-cyclopropyl-N-(2-fluorophenyl)-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide
• PubChem CID: 118179253
• Molecular Formula: C30H28ClF2N3O4S
• Molecular Weight: 600.09 g/mol
• Exact Mass: 599.15
• IUPAC Name: (2R)-1'-acetyl-4-chloro-2-cyclopropyl-N-(2-fluorophenyl)-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide
• SMILES: CC(=O)N1CCC2(CC1)c1c(ccc(C(=O)Nc3ccccc3F)c1Cl)N(S(=O)(=O)c1ccc(F)cc1)[C@@H]2C1CC1
• InChI: InChI=1S/C30H28ClF2N3O4S/c1-18(37)35-16-14-30(15-17-35)26-25(13-12-22(27(26)31)29(38)34-24-5-3-2-4-23(24)33)36(28(30)19-6-7-19)41(39,40)21-10-8-20(32)9-11-21/h2-5,8-13,19,28H,6-7,14-17H2,1H3,(H,34,38)/t28-/m1/s1
• InChIKey: CBYDBBJRECCWGT-MUUNZHRXSA-N
• XLogP: 5.74
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.09
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-1'-acetyl-4-chloro-2-cyclopropyl-N-(2-fluorophenyl)-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide?

The IUPAC name of (2R)-1'-acetyl-4-chloro-2-cyclopropyl-N-(2-fluorophenyl)-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide (CID 118179253) is (2R)-1'-acetyl-4-chloro-2-cyclopropyl-N-(2-fluorophenyl)-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide.

What is the SMILES notation for (2R)-1'-acetyl-4-chloro-2-cyclopropyl-N-(2-fluorophenyl)-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide?

The canonical SMILES for (2R)-1'-acetyl-4-chloro-2-cyclopropyl-N-(2-fluorophenyl)-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide is CC(=O)N1CCC2(CC1)c1c(ccc(C(=O)Nc3ccccc3F)c1Cl)N(S(=O)(=O)c1ccc(F)cc1)[C@@H]2C1CC1.

What is the InChIKey of (2R)-1'-acetyl-4-chloro-2-cyclopropyl-N-(2-fluorophenyl)-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide?

The InChIKey is CBYDBBJRECCWGT-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H28ClF2N3O4S/c1-18(37)35-16-14-30(15-17-35)26-25(13-12-22(27(26)31)29(38)34-24-5-3-2-4-23(24)33)36(28(30)19-6-7-19)41(39,40)21-10-8-20(32)9-11-21/h2-5,8-13,19,28H,6-7,14-17H2,1H3,(H,34,38)/t28-/m1/s1.

What are the key properties of (2R)-1'-acetyl-4-chloro-2-cyclopropyl-N-(2-fluorophenyl)-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide?

(2R)-1'-acetyl-4-chloro-2-cyclopropyl-N-(2-fluorophenyl)-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide has a molecular weight of 600.09 g/mol, XLogP of 5.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1'-acetyl-4-chloro-2-cyclopropyl-N-(2-fluorophenyl)-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide is sourced from PubChem (CID 118179253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).