N-[(2-chlorophenyl)methyl]-1-(4-fluorophenyl)sulfonyl-2-methylspiro[2H-indole-3,4'-piperidine]-5-carboxamide

C27H27ClFN3O3S — CID 118167818

IUPACN-[(2-chlorophenyl)methyl]-1-(4-fluorophenyl)sulfonyl-2-methylspiro[2H-indole-3,4'-piperidine]-5-carboxamide
SMILESCC1N(S(=O)(=O)c2ccc(F)cc2)c2ccc(C(=O)NCc3ccccc3Cl)cc2C12CCNCC2
InChIInChI=1S/C27H27ClFN3O3S/c1-18-27(12-14-30-15-13-27)23-16-19(26(33)31-17-20-4-2-3-5-24(20)28)6-11-25(23)32(18)36(34,35)22-9-7-21(29)8-10-22/h2-11,16,18,30H,12-15,17H2,1H3,(H,31,33)
InChIKeyUASMEFJXHIESFN-UHFFFAOYSA-N
MW528.05 g/mol
LogP4.63
Rot. Bonds5

About N-[(2-chlorophenyl)methyl]-1-(4-fluorophenyl)sulfonyl-2-methylspiro[2H-indole-3,4'-piperidine]-5-carboxamide

N-[(2-chlorophenyl)methyl]-1-(4-fluorophenyl)sulfonyl-2-methylspiro[2H-indole-3,4'-piperidine]-5-carboxamide (PubChem CID 118167818) has the molecular formula C27H27ClFN3O3S and a molecular weight of 528.05 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-1-(4-fluorophenyl)sulfonyl-2-methylspiro[2H-indole-3,4'-piperidine]-5-carboxamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-1-(4-fluorophenyl)sulfonyl-2-methylspiro[2H-indole-3,4'-piperidine]-5-carboxamide
PubChem CID118167818
Molecular FormulaC27H27ClFN3O3S
Molecular Weight528.05 g/mol
Exact Mass527.14
IUPAC NameN-[(2-chlorophenyl)methyl]-1-(4-fluorophenyl)sulfonyl-2-methylspiro[2H-indole-3,4'-piperidine]-5-carboxamide
SMILESCC1N(S(=O)(=O)c2ccc(F)cc2)c2ccc(C(=O)NCc3ccccc3Cl)cc2C12CCNCC2
InChIInChI=1S/C27H27ClFN3O3S/c1-18-27(12-14-30-15-13-27)23-16-19(26(33)31-17-20-4-2-3-5-24(20)28)6-11-25(23)32(18)36(34,35)22-9-7-21(29)8-10-22/h2-11,16,18,30H,12-15,17H2,1H3,(H,31,33)
InChIKeyUASMEFJXHIESFN-UHFFFAOYSA-N
XLogP4.63
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.05
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-1-(4-fluorophenyl)sulfonyl-2-methylspiro[2H-indole-3,4'-piperidine]-5-carboxamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-1-(4-fluorophenyl)sulfonyl-2-methylspiro[2H-indole-3,4'-piperidine]-5-carboxamide (CID 118167818) is N-[(2-chlorophenyl)methyl]-1-(4-fluorophenyl)sulfonyl-2-methylspiro[2H-indole-3,4'-piperidine]-5-carboxamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-1-(4-fluorophenyl)sulfonyl-2-methylspiro[2H-indole-3,4'-piperidine]-5-carboxamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-1-(4-fluorophenyl)sulfonyl-2-methylspiro[2H-indole-3,4'-piperidine]-5-carboxamide is CC1N(S(=O)(=O)c2ccc(F)cc2)c2ccc(C(=O)NCc3ccccc3Cl)cc2C12CCNCC2.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-1-(4-fluorophenyl)sulfonyl-2-methylspiro[2H-indole-3,4'-piperidine]-5-carboxamide?
The InChIKey is UASMEFJXHIESFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFN3O3S/c1-18-27(12-14-30-15-13-27)23-16-19(26(33)31-17-20-4-2-3-5-24(20)28)6-11-25(23)32(18)36(34,35)22-9-7-21(29)8-10-22/h2-11,16,18,30H,12-15,17H2,1H3,(H,31,33).
What are the key properties of N-[(2-chlorophenyl)methyl]-1-(4-fluorophenyl)sulfonyl-2-methylspiro[2H-indole-3,4'-piperidine]-5-carboxamide?
N-[(2-chlorophenyl)methyl]-1-(4-fluorophenyl)sulfonyl-2-methylspiro[2H-indole-3,4'-piperidine]-5-carboxamide has a molecular weight of 528.05 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-1-(4-fluorophenyl)sulfonyl-2-methylspiro[2H-indole-3,4'-piperidine]-5-carboxamide is sourced from PubChem (CID 118167818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).