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

C30H28ClF2N3O4S — CID 118179044

IUPAC1'-acetyl-N-(5-chloro-2-fluorophenyl)-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide
SMILESCC(=O)N1CCC2(CC1)c1cc(C(=O)Nc3cc(Cl)ccc3F)ccc1N(S(=O)(=O)c1ccc(F)cc1)C2C1CC1
InChIInChI=1S/C30H28ClF2N3O4S/c1-18(37)35-14-12-30(13-15-35)24-16-20(29(38)34-26-17-21(31)5-10-25(26)33)4-11-27(24)36(28(30)19-2-3-19)41(39,40)23-8-6-22(32)7-9-23/h4-11,16-17,19,28H,2-3,12-15H2,1H3,(H,34,38)
InChIKeyUAGUWPTZJOZIRB-UHFFFAOYSA-N
MW600.09 g/mol
LogP5.74
Rot. Bonds5

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

1'-acetyl-N-(5-chloro-2-fluorophenyl)-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide (PubChem CID 118179044) has the molecular formula C30H28ClF2N3O4S and a molecular weight of 600.09 g/mol. Its IUPAC name is 1'-acetyl-N-(5-chloro-2-fluorophenyl)-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide.

Molecular Properties

Compound Name1'-acetyl-N-(5-chloro-2-fluorophenyl)-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide
PubChem CID118179044
Molecular FormulaC30H28ClF2N3O4S
Molecular Weight600.09 g/mol
Exact Mass599.15
IUPAC Name1'-acetyl-N-(5-chloro-2-fluorophenyl)-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide
SMILESCC(=O)N1CCC2(CC1)c1cc(C(=O)Nc3cc(Cl)ccc3F)ccc1N(S(=O)(=O)c1ccc(F)cc1)C2C1CC1
InChIInChI=1S/C30H28ClF2N3O4S/c1-18(37)35-14-12-30(13-15-35)24-16-20(29(38)34-26-17-21(31)5-10-25(26)33)4-11-27(24)36(28(30)19-2-3-19)41(39,40)23-8-6-22(32)7-9-23/h4-11,16-17,19,28H,2-3,12-15H2,1H3,(H,34,38)
InChIKeyUAGUWPTZJOZIRB-UHFFFAOYSA-N
XLogP5.74
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.09
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1'-acetyl-2-cyclopropyl-N-(2,5-dichloro-3-pyridinyl)-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide
CID 118179114
1'-acetyl-N-(3-chlorophenyl)-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide
CID 118179166
1'-acetyl-2-cyclopropyl-N-[[2-(difluoromethyl)phenyl]methyl]-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide
CID 154358302
(2R)-1'-acetyl-4-chloro-2-cyclopropyl-N-(2-fluorophenyl)-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide
CID 118179253
N-[1'-acetyl-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-yl]-1,3-oxazole-4-carboxamide
CID 118179229
ethyl 2-[5-[(2-chlorophenyl)methylcarbamoyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl]-2-oxoacetate
CID 118179223
3-[[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carbonyl]amino]benzoic acid
CID 71667544
N-[(2-chlorophenyl)methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide
CID 118179055
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
N-[(2-chlorophenyl)methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-4'-hydroxy-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide
CID 118113139
N-[1'-acetyl-1-(4-fluorophenyl)sulfonyl-2-propan-2-ylspiro[2H-indole-3,4'-piperidine]-5-yl]-3-fluorobenzamide
CID 144864997
N-(cyclopentylmethyl)-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-thiane]-5-carboxamide
CID 142721559

Frequently Asked Questions

What is the IUPAC name of 1'-acetyl-N-(5-chloro-2-fluorophenyl)-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide?
The IUPAC name of 1'-acetyl-N-(5-chloro-2-fluorophenyl)-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide (CID 118179044) is 1'-acetyl-N-(5-chloro-2-fluorophenyl)-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide.
What is the SMILES notation for 1'-acetyl-N-(5-chloro-2-fluorophenyl)-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide?
The canonical SMILES for 1'-acetyl-N-(5-chloro-2-fluorophenyl)-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide is CC(=O)N1CCC2(CC1)c1cc(C(=O)Nc3cc(Cl)ccc3F)ccc1N(S(=O)(=O)c1ccc(F)cc1)C2C1CC1.
What is the InChIKey of 1'-acetyl-N-(5-chloro-2-fluorophenyl)-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide?
The InChIKey is UAGUWPTZJOZIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClF2N3O4S/c1-18(37)35-14-12-30(13-15-35)24-16-20(29(38)34-26-17-21(31)5-10-25(26)33)4-11-27(24)36(28(30)19-2-3-19)41(39,40)23-8-6-22(32)7-9-23/h4-11,16-17,19,28H,2-3,12-15H2,1H3,(H,34,38).
What are the key properties of 1'-acetyl-N-(5-chloro-2-fluorophenyl)-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide?
1'-acetyl-N-(5-chloro-2-fluorophenyl)-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide has a molecular weight of 600.09 g/mol, XLogP of 5.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-acetyl-N-(5-chloro-2-fluorophenyl)-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide is sourced from PubChem (CID 118179044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).