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

C31H32ClF2N3O4S — CID 144865019

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

1'-acetyl-N-[(2-chloro-4-fluorophenyl)methyl]-1-(4-fluorophenyl)sulfonyl-2-propan-2-ylspiro[2H-indole-3,4'-piperidine]-5-carboxamide (PubChem CID 144865019) has the molecular formula C31H32ClF2N3O4S and a molecular weight of 616.13 g/mol. Its IUPAC name is 1'-acetyl-N-[(2-chloro-4-fluorophenyl)methyl]-1-(4-fluorophenyl)sulfonyl-2-propan-2-ylspiro[2H-indole-3,4'-piperidine]-5-carboxamide.

Molecular Properties

• Compound Name: 1'-acetyl-N-[(2-chloro-4-fluorophenyl)methyl]-1-(4-fluorophenyl)sulfonyl-2-propan-2-ylspiro[2H-indole-3,4'-piperidine]-5-carboxamide
• PubChem CID: 144865019
• Molecular Formula: C31H32ClF2N3O4S
• Molecular Weight: 616.13 g/mol
• Exact Mass: 615.18
• IUPAC Name: 1'-acetyl-N-[(2-chloro-4-fluorophenyl)methyl]-1-(4-fluorophenyl)sulfonyl-2-propan-2-ylspiro[2H-indole-3,4'-piperidine]-5-carboxamide
• SMILES: CC(=O)N1CCC2(CC1)c1cc(C(=O)NCc3ccc(F)cc3Cl)ccc1N(S(=O)(=O)c1ccc(F)cc1)C2C(C)C
• InChI: InChI=1S/C31H32ClF2N3O4S/c1-19(2)29-31(12-14-36(15-13-31)20(3)38)26-16-21(30(39)35-18-22-4-6-24(34)17-27(22)32)5-11-28(26)37(29)42(40,41)25-9-7-23(33)8-10-25/h4-11,16-17,19,29H,12-15,18H2,1-3H3,(H,35,39)
• InChIKey: OWHHJEXEOPIOEC-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.13
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1'-acetyl-N-[(2-chloro-4-fluorophenyl)methyl]-1-(4-fluorophenyl)sulfonyl-2-propan-2-ylspiro[2H-indole-3,4'-piperidine]-5-carboxamide (CID 144865019) is 1'-acetyl-N-[(2-chloro-4-fluorophenyl)methyl]-1-(4-fluorophenyl)sulfonyl-2-propan-2-ylspiro[2H-indole-3,4'-piperidine]-5-carboxamide.

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

The canonical SMILES for 1'-acetyl-N-[(2-chloro-4-fluorophenyl)methyl]-1-(4-fluorophenyl)sulfonyl-2-propan-2-ylspiro[2H-indole-3,4'-piperidine]-5-carboxamide is CC(=O)N1CCC2(CC1)c1cc(C(=O)NCc3ccc(F)cc3Cl)ccc1N(S(=O)(=O)c1ccc(F)cc1)C2C(C)C.

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

The InChIKey is OWHHJEXEOPIOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClF2N3O4S/c1-19(2)29-31(12-14-36(15-13-31)20(3)38)26-16-21(30(39)35-18-22-4-6-24(34)17-27(22)32)5-11-28(26)37(29)42(40,41)25-9-7-23(33)8-10-25/h4-11,16-17,19,29H,12-15,18H2,1-3H3,(H,35,39).

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

1'-acetyl-N-[(2-chloro-4-fluorophenyl)methyl]-1-(4-fluorophenyl)sulfonyl-2-propan-2-ylspiro[2H-indole-3,4'-piperidine]-5-carboxamide has a molecular weight of 616.13 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-acetyl-N-[(2-chloro-4-fluorophenyl)methyl]-1-(4-fluorophenyl)sulfonyl-2-propan-2-ylspiro[2H-indole-3,4'-piperidine]-5-carboxamide is sourced from PubChem (CID 144865019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).