N-[(2-chlorophenyl)methyl]-2-cyclopropyl-1-(1,5-dimethylpyrazole-3-carbonyl)-1-(4-fluorophenyl)sulfonylspiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxamide

C35H36ClFN5O4S+ — CID 118167927

About N-[(2-chlorophenyl)methyl]-2-cyclopropyl-1-(1,5-dimethylpyrazole-3-carbonyl)-1-(4-fluorophenyl)sulfonylspiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxamide

N-[(2-chlorophenyl)methyl]-2-cyclopropyl-1-(1,5-dimethylpyrazole-3-carbonyl)-1-(4-fluorophenyl)sulfonylspiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxamide (PubChem CID 118167927) has the molecular formula C35H36ClFN5O4S+ and a molecular weight of 677.22 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-cyclopropyl-1-(1,5-dimethylpyrazole-3-carbonyl)-1-(4-fluorophenyl)sulfonylspiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxamide.

Molecular Properties

• Compound Name: N-[(2-chlorophenyl)methyl]-2-cyclopropyl-1-(1,5-dimethylpyrazole-3-carbonyl)-1-(4-fluorophenyl)sulfonylspiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxamide
• PubChem CID: 118167927
• Molecular Formula: C35H36ClFN5O4S+
• Molecular Weight: 677.22 g/mol
• Exact Mass: 676.22
• IUPAC Name: N-[(2-chlorophenyl)methyl]-2-cyclopropyl-1-(1,5-dimethylpyrazole-3-carbonyl)-1-(4-fluorophenyl)sulfonylspiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxamide
• SMILES: Cc1cc(C(=O)[N+]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(=O)NCc4ccccc4Cl)cc3C3(CCNCC3)C2C2CC2)nn1C
• InChI: InChI=1S/C35H35ClFN5O4S/c1-22-19-30(40-41(22)2)34(44)42(47(45,46)27-12-10-26(37)11-13-27)31-14-9-24(33(43)39-21-25-5-3-4-6-29(25)36)20-28(31)35(15-17-38-18-16-35)32(42)23-7-8-23/h3-6,9-14,19-20,23,32,38H,7-8,15-18,21H2,1-2H3/p+1
• InChIKey: XQEMVOHPVVDIAD-UHFFFAOYSA-O
• XLogP: 5.40
• TPSA: 110.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.22
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-2-cyclopropyl-1-(1,5-dimethylpyrazole-3-carbonyl)-1-(4-fluorophenyl)sulfonylspiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxamide?

The IUPAC name of N-[(2-chlorophenyl)methyl]-2-cyclopropyl-1-(1,5-dimethylpyrazole-3-carbonyl)-1-(4-fluorophenyl)sulfonylspiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxamide (CID 118167927) is N-[(2-chlorophenyl)methyl]-2-cyclopropyl-1-(1,5-dimethylpyrazole-3-carbonyl)-1-(4-fluorophenyl)sulfonylspiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxamide.

What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2-cyclopropyl-1-(1,5-dimethylpyrazole-3-carbonyl)-1-(4-fluorophenyl)sulfonylspiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxamide?

The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-cyclopropyl-1-(1,5-dimethylpyrazole-3-carbonyl)-1-(4-fluorophenyl)sulfonylspiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxamide is Cc1cc(C(=O)[N+]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(=O)NCc4ccccc4Cl)cc3C3(CCNCC3)C2C2CC2)nn1C.

What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-cyclopropyl-1-(1,5-dimethylpyrazole-3-carbonyl)-1-(4-fluorophenyl)sulfonylspiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxamide?

The InChIKey is XQEMVOHPVVDIAD-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H35ClFN5O4S/c1-22-19-30(40-41(22)2)34(44)42(47(45,46)27-12-10-26(37)11-13-27)31-14-9-24(33(43)39-21-25-5-3-4-6-29(25)36)20-28(31)35(15-17-38-18-16-35)32(42)23-7-8-23/h3-6,9-14,19-20,23,32,38H,7-8,15-18,21H2,1-2H3/p+1.

What are the key properties of N-[(2-chlorophenyl)methyl]-2-cyclopropyl-1-(1,5-dimethylpyrazole-3-carbonyl)-1-(4-fluorophenyl)sulfonylspiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxamide?

N-[(2-chlorophenyl)methyl]-2-cyclopropyl-1-(1,5-dimethylpyrazole-3-carbonyl)-1-(4-fluorophenyl)sulfonylspiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxamide has a molecular weight of 677.22 g/mol, XLogP of 5.40, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-chlorophenyl)methyl]-2-cyclopropyl-1-(1,5-dimethylpyrazole-3-carbonyl)-1-(4-fluorophenyl)sulfonylspiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxamide is sourced from PubChem (CID 118167927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).