N-[1'-acetyl-1-(4-fluorophenyl)sulfonyl-2-propan-2-ylspiro[2H-indole-3,4'-piperidine]-5-yl]-3-fluorobenzamide

C30H31F2N3O4S — CID 144864997

About N-[1'-acetyl-1-(4-fluorophenyl)sulfonyl-2-propan-2-ylspiro[2H-indole-3,4'-piperidine]-5-yl]-3-fluorobenzamide

N-[1'-acetyl-1-(4-fluorophenyl)sulfonyl-2-propan-2-ylspiro[2H-indole-3,4'-piperidine]-5-yl]-3-fluorobenzamide (PubChem CID 144864997) has the molecular formula C30H31F2N3O4S and a molecular weight of 567.66 g/mol. Its IUPAC name is N-[1'-acetyl-1-(4-fluorophenyl)sulfonyl-2-propan-2-ylspiro[2H-indole-3,4'-piperidine]-5-yl]-3-fluorobenzamide.

Molecular Properties

• Compound Name: N-[1'-acetyl-1-(4-fluorophenyl)sulfonyl-2-propan-2-ylspiro[2H-indole-3,4'-piperidine]-5-yl]-3-fluorobenzamide
• PubChem CID: 144864997
• Molecular Formula: C30H31F2N3O4S
• Molecular Weight: 567.66 g/mol
• Exact Mass: 567.20
• IUPAC Name: N-[1'-acetyl-1-(4-fluorophenyl)sulfonyl-2-propan-2-ylspiro[2H-indole-3,4'-piperidine]-5-yl]-3-fluorobenzamide
• SMILES: CC(=O)N1CCC2(CC1)c1cc(NC(=O)c3cccc(F)c3)ccc1N(S(=O)(=O)c1ccc(F)cc1)C2C(C)C
• InChI: InChI=1S/C30H31F2N3O4S/c1-19(2)28-30(13-15-34(16-14-30)20(3)36)26-18-24(33-29(37)21-5-4-6-23(32)17-21)9-12-27(26)35(28)40(38,39)25-10-7-22(31)8-11-25/h4-12,17-19,28H,13-16H2,1-3H3,(H,33,37)
• InChIKey: JBLYHNKCUNWTPM-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.66
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[1'-acetyl-1-(4-fluorophenyl)sulfonyl-2-propan-2-ylspiro[2H-indole-3,4'-piperidine]-5-yl]-3-fluorobenzamide?

The IUPAC name of N-[1'-acetyl-1-(4-fluorophenyl)sulfonyl-2-propan-2-ylspiro[2H-indole-3,4'-piperidine]-5-yl]-3-fluorobenzamide (CID 144864997) is N-[1'-acetyl-1-(4-fluorophenyl)sulfonyl-2-propan-2-ylspiro[2H-indole-3,4'-piperidine]-5-yl]-3-fluorobenzamide.

What is the SMILES notation for N-[1'-acetyl-1-(4-fluorophenyl)sulfonyl-2-propan-2-ylspiro[2H-indole-3,4'-piperidine]-5-yl]-3-fluorobenzamide?

The canonical SMILES for N-[1'-acetyl-1-(4-fluorophenyl)sulfonyl-2-propan-2-ylspiro[2H-indole-3,4'-piperidine]-5-yl]-3-fluorobenzamide is CC(=O)N1CCC2(CC1)c1cc(NC(=O)c3cccc(F)c3)ccc1N(S(=O)(=O)c1ccc(F)cc1)C2C(C)C.

What is the InChIKey of N-[1'-acetyl-1-(4-fluorophenyl)sulfonyl-2-propan-2-ylspiro[2H-indole-3,4'-piperidine]-5-yl]-3-fluorobenzamide?

The InChIKey is JBLYHNKCUNWTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F2N3O4S/c1-19(2)28-30(13-15-34(16-14-30)20(3)36)26-18-24(33-29(37)21-5-4-6-23(32)17-21)9-12-27(26)35(28)40(38,39)25-10-7-22(31)8-11-25/h4-12,17-19,28H,13-16H2,1-3H3,(H,33,37).

What are the key properties of N-[1'-acetyl-1-(4-fluorophenyl)sulfonyl-2-propan-2-ylspiro[2H-indole-3,4'-piperidine]-5-yl]-3-fluorobenzamide?

N-[1'-acetyl-1-(4-fluorophenyl)sulfonyl-2-propan-2-ylspiro[2H-indole-3,4'-piperidine]-5-yl]-3-fluorobenzamide has a molecular weight of 567.66 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1'-acetyl-1-(4-fluorophenyl)sulfonyl-2-propan-2-ylspiro[2H-indole-3,4'-piperidine]-5-yl]-3-fluorobenzamide is sourced from PubChem (CID 144864997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).