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

C29H28ClFN4O4S — CID 118179062

IUPACN-[1'-acetyl-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-yl]-2-chloropyridine-3-carboxamide
SMILESCC(=O)N1CCC2(CC1)c1cc(NC(=O)c3cccnc3Cl)ccc1N(S(=O)(=O)c1ccc(F)cc1)C2C1CC1
InChIInChI=1S/C29H28ClFN4O4S/c1-18(36)34-15-12-29(13-16-34)24-17-21(33-28(37)23-3-2-14-32-27(23)30)8-11-25(24)35(26(29)19-4-5-19)40(38,39)22-9-6-20(31)7-10-22/h2-3,6-11,14,17,19,26H,4-5,12-13,15-16H2,1H3,(H,33,37)
InChIKeyPEJQKGLPNPBEDY-UHFFFAOYSA-N
MW583.09 g/mol
LogP4.99
Rot. Bonds5

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

N-[1'-acetyl-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-yl]-2-chloropyridine-3-carboxamide (PubChem CID 118179062) has the molecular formula C29H28ClFN4O4S and a molecular weight of 583.09 g/mol. Its IUPAC name is N-[1'-acetyl-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-yl]-2-chloropyridine-3-carboxamide.

Molecular Properties

Compound NameN-[1'-acetyl-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-yl]-2-chloropyridine-3-carboxamide
PubChem CID118179062
Molecular FormulaC29H28ClFN4O4S
Molecular Weight583.09 g/mol
Exact Mass582.15
IUPAC NameN-[1'-acetyl-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-yl]-2-chloropyridine-3-carboxamide
SMILESCC(=O)N1CCC2(CC1)c1cc(NC(=O)c3cccnc3Cl)ccc1N(S(=O)(=O)c1ccc(F)cc1)C2C1CC1
InChIInChI=1S/C29H28ClFN4O4S/c1-18(36)34-15-12-29(13-16-34)24-17-21(33-28(37)23-3-2-14-32-27(23)30)8-11-25(24)35(26(29)19-4-5-19)40(38,39)22-9-6-20(31)7-10-22/h2-3,6-11,14,17,19,26H,4-5,12-13,15-16H2,1H3,(H,33,37)
InChIKeyPEJQKGLPNPBEDY-UHFFFAOYSA-N
XLogP4.99
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.09
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1'-acetyl-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-yl]-2-chloropyridine-3-carboxamide?
The IUPAC name of N-[1'-acetyl-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-yl]-2-chloropyridine-3-carboxamide (CID 118179062) is N-[1'-acetyl-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-yl]-2-chloropyridine-3-carboxamide.
What is the SMILES notation for N-[1'-acetyl-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-yl]-2-chloropyridine-3-carboxamide?
The canonical SMILES for N-[1'-acetyl-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-yl]-2-chloropyridine-3-carboxamide is CC(=O)N1CCC2(CC1)c1cc(NC(=O)c3cccnc3Cl)ccc1N(S(=O)(=O)c1ccc(F)cc1)C2C1CC1.
What is the InChIKey of N-[1'-acetyl-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-yl]-2-chloropyridine-3-carboxamide?
The InChIKey is PEJQKGLPNPBEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClFN4O4S/c1-18(36)34-15-12-29(13-16-34)24-17-21(33-28(37)23-3-2-14-32-27(23)30)8-11-25(24)35(26(29)19-4-5-19)40(38,39)22-9-6-20(31)7-10-22/h2-3,6-11,14,17,19,26H,4-5,12-13,15-16H2,1H3,(H,33,37).
What are the key properties of N-[1'-acetyl-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-yl]-2-chloropyridine-3-carboxamide?
N-[1'-acetyl-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-yl]-2-chloropyridine-3-carboxamide has a molecular weight of 583.09 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1'-acetyl-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-yl]-2-chloropyridine-3-carboxamide is sourced from PubChem (CID 118179062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).