1-acetyl-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-N-[(3-fluoro-2-pyridinyl)methyl]spiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxamide

C30H31F2N4O4S+ — CID 118167678

About 1-acetyl-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-N-[(3-fluoro-2-pyridinyl)methyl]spiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxamide

1-acetyl-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-N-[(3-fluoro-2-pyridinyl)methyl]spiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxamide (PubChem CID 118167678) has the molecular formula C30H31F2N4O4S+ and a molecular weight of 581.67 g/mol. Its IUPAC name is 1-acetyl-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-N-[(3-fluoro-2-pyridinyl)methyl]spiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxamide.

Molecular Properties

• Compound Name: 1-acetyl-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-N-[(3-fluoro-2-pyridinyl)methyl]spiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxamide
• PubChem CID: 118167678
• Molecular Formula: C30H31F2N4O4S+
• Molecular Weight: 581.67 g/mol
• Exact Mass: 581.20
• IUPAC Name: 1-acetyl-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-N-[(3-fluoro-2-pyridinyl)methyl]spiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxamide
• SMILES: CC(=O)[N+]1(S(=O)(=O)c2ccc(F)cc2)c2ccc(C(=O)NCc3ncccc3F)cc2C2(CCNCC2)C1C1CC1
• InChI: InChI=1S/C30H30F2N4O4S/c1-19(37)36(41(39,40)23-9-7-22(31)8-10-23)27-11-6-21(29(38)35-18-26-25(32)3-2-14-34-26)17-24(27)30(12-15-33-16-13-30)28(36)20-4-5-20/h2-3,6-11,14,17,20,28,33H,4-5,12-13,15-16,18H2,1H3/p+1
• InChIKey: PZZPFNMCLJFTHX-UHFFFAOYSA-O
• XLogP: 3.95
• TPSA: 105.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.67
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-N-[(3-fluoro-2-pyridinyl)methyl]spiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxamide?

The IUPAC name of 1-acetyl-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-N-[(3-fluoro-2-pyridinyl)methyl]spiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxamide (CID 118167678) is 1-acetyl-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-N-[(3-fluoro-2-pyridinyl)methyl]spiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxamide.

What is the SMILES notation for 1-acetyl-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-N-[(3-fluoro-2-pyridinyl)methyl]spiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxamide?

The canonical SMILES for 1-acetyl-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-N-[(3-fluoro-2-pyridinyl)methyl]spiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxamide is CC(=O)[N+]1(S(=O)(=O)c2ccc(F)cc2)c2ccc(C(=O)NCc3ncccc3F)cc2C2(CCNCC2)C1C1CC1.

What is the InChIKey of 1-acetyl-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-N-[(3-fluoro-2-pyridinyl)methyl]spiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxamide?

The InChIKey is PZZPFNMCLJFTHX-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H30F2N4O4S/c1-19(37)36(41(39,40)23-9-7-22(31)8-10-23)27-11-6-21(29(38)35-18-26-25(32)3-2-14-34-26)17-24(27)30(12-15-33-16-13-30)28(36)20-4-5-20/h2-3,6-11,14,17,20,28,33H,4-5,12-13,15-16,18H2,1H3/p+1.

What are the key properties of 1-acetyl-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-N-[(3-fluoro-2-pyridinyl)methyl]spiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxamide?

1-acetyl-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-N-[(3-fluoro-2-pyridinyl)methyl]spiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxamide has a molecular weight of 581.67 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-acetyl-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-N-[(3-fluoro-2-pyridinyl)methyl]spiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxamide is sourced from PubChem (CID 118167678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).