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

C28H28ClFN4O4S — CID 162665107

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

1'-acetyl-N-[(3-chloro-2-pyridinyl)methyl]-1-(4-fluorophenyl)sulfonyl-2-methylspiro[2H-indole-3,4'-piperidine]-5-carboxamide (PubChem CID 162665107) has the molecular formula C28H28ClFN4O4S and a molecular weight of 571.07 g/mol. Its IUPAC name is 1'-acetyl-N-[(3-chloro-2-pyridinyl)methyl]-1-(4-fluorophenyl)sulfonyl-2-methylspiro[2H-indole-3,4'-piperidine]-5-carboxamide.

Molecular Properties

• Compound Name: 1'-acetyl-N-[(3-chloro-2-pyridinyl)methyl]-1-(4-fluorophenyl)sulfonyl-2-methylspiro[2H-indole-3,4'-piperidine]-5-carboxamide
• PubChem CID: 162665107
• Molecular Formula: C28H28ClFN4O4S
• Molecular Weight: 571.07 g/mol
• Exact Mass: 570.15
• IUPAC Name: 1'-acetyl-N-[(3-chloro-2-pyridinyl)methyl]-1-(4-fluorophenyl)sulfonyl-2-methylspiro[2H-indole-3,4'-piperidine]-5-carboxamide
• SMILES: CC(=O)N1CCC2(CC1)c1cc(C(=O)NCc3ncccc3Cl)ccc1N(S(=O)(=O)c1ccc(F)cc1)C2C
• InChI: InChI=1S/C28H28ClFN4O4S/c1-18-28(11-14-33(15-12-28)19(2)35)23-16-20(27(36)32-17-25-24(29)4-3-13-31-25)5-10-26(23)34(18)39(37,38)22-8-6-21(30)7-9-22/h3-10,13,16,18H,11-12,14-15,17H2,1-2H3,(H,32,36)
• InChIKey: XFBXARKGMIBLEF-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 99.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.07
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1'-acetyl-N-[(3-chloro-2-pyridinyl)methyl]-1-(4-fluorophenyl)sulfonyl-2-methylspiro[2H-indole-3,4'-piperidine]-5-carboxamide (CID 162665107) is 1'-acetyl-N-[(3-chloro-2-pyridinyl)methyl]-1-(4-fluorophenyl)sulfonyl-2-methylspiro[2H-indole-3,4'-piperidine]-5-carboxamide.

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

The canonical SMILES for 1'-acetyl-N-[(3-chloro-2-pyridinyl)methyl]-1-(4-fluorophenyl)sulfonyl-2-methylspiro[2H-indole-3,4'-piperidine]-5-carboxamide is CC(=O)N1CCC2(CC1)c1cc(C(=O)NCc3ncccc3Cl)ccc1N(S(=O)(=O)c1ccc(F)cc1)C2C.

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

The InChIKey is XFBXARKGMIBLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClFN4O4S/c1-18-28(11-14-33(15-12-28)19(2)35)23-16-20(27(36)32-17-25-24(29)4-3-13-31-25)5-10-26(23)34(18)39(37,38)22-8-6-21(30)7-9-22/h3-10,13,16,18H,11-12,14-15,17H2,1-2H3,(H,32,36).

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

1'-acetyl-N-[(3-chloro-2-pyridinyl)methyl]-1-(4-fluorophenyl)sulfonyl-2-methylspiro[2H-indole-3,4'-piperidine]-5-carboxamide has a molecular weight of 571.07 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-acetyl-N-[(3-chloro-2-pyridinyl)methyl]-1-(4-fluorophenyl)sulfonyl-2-methylspiro[2H-indole-3,4'-piperidine]-5-carboxamide is sourced from PubChem (CID 162665107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).