1'-acetyl-N-(3-chlorophenyl)-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide

C30H29ClFN3O4S — CID 118179166

IUPAC1'-acetyl-N-(3-chlorophenyl)-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide
SMILESCC(=O)N1CCC2(CC1)c1cc(C(=O)Nc3cccc(Cl)c3)ccc1N(S(=O)(=O)c1ccc(F)cc1)C2C1CC1
InChIInChI=1S/C30H29ClFN3O4S/c1-19(36)34-15-13-30(14-16-34)26-17-21(29(37)33-24-4-2-3-22(31)18-24)7-12-27(26)35(28(30)20-5-6-20)40(38,39)25-10-8-23(32)9-11-25/h2-4,7-12,17-18,20,28H,5-6,13-16H2,1H3,(H,33,37)
InChIKeyUWNOBRKNYFJPMX-UHFFFAOYSA-N
MW582.10 g/mol
LogP5.60
Rot. Bonds5

About 1'-acetyl-N-(3-chlorophenyl)-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide

1'-acetyl-N-(3-chlorophenyl)-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide (PubChem CID 118179166) has the molecular formula C30H29ClFN3O4S and a molecular weight of 582.10 g/mol. Its IUPAC name is 1'-acetyl-N-(3-chlorophenyl)-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide.

Molecular Properties

Compound Name1'-acetyl-N-(3-chlorophenyl)-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide
PubChem CID118179166
Molecular FormulaC30H29ClFN3O4S
Molecular Weight582.10 g/mol
Exact Mass581.16
IUPAC Name1'-acetyl-N-(3-chlorophenyl)-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide
SMILESCC(=O)N1CCC2(CC1)c1cc(C(=O)Nc3cccc(Cl)c3)ccc1N(S(=O)(=O)c1ccc(F)cc1)C2C1CC1
InChIInChI=1S/C30H29ClFN3O4S/c1-19(36)34-15-13-30(14-16-34)26-17-21(29(37)33-24-4-2-3-22(31)18-24)7-12-27(26)35(28(30)20-5-6-20)40(38,39)25-10-8-23(32)9-11-25/h2-4,7-12,17-18,20,28H,5-6,13-16H2,1H3,(H,33,37)
InChIKeyUWNOBRKNYFJPMX-UHFFFAOYSA-N
XLogP5.60
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.10
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1'-acetyl-N-(3-chlorophenyl)-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide?
The IUPAC name of 1'-acetyl-N-(3-chlorophenyl)-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide (CID 118179166) is 1'-acetyl-N-(3-chlorophenyl)-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide.
What is the SMILES notation for 1'-acetyl-N-(3-chlorophenyl)-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide?
The canonical SMILES for 1'-acetyl-N-(3-chlorophenyl)-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide is CC(=O)N1CCC2(CC1)c1cc(C(=O)Nc3cccc(Cl)c3)ccc1N(S(=O)(=O)c1ccc(F)cc1)C2C1CC1.
What is the InChIKey of 1'-acetyl-N-(3-chlorophenyl)-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide?
The InChIKey is UWNOBRKNYFJPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClFN3O4S/c1-19(36)34-15-13-30(14-16-34)26-17-21(29(37)33-24-4-2-3-22(31)18-24)7-12-27(26)35(28(30)20-5-6-20)40(38,39)25-10-8-23(32)9-11-25/h2-4,7-12,17-18,20,28H,5-6,13-16H2,1H3,(H,33,37).
What are the key properties of 1'-acetyl-N-(3-chlorophenyl)-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide?
1'-acetyl-N-(3-chlorophenyl)-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide has a molecular weight of 582.10 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-acetyl-N-(3-chlorophenyl)-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide is sourced from PubChem (CID 118179166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).