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

C29H29ClFN3O3S — CID 118179055

IUPACN-[(2-chlorophenyl)methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide
SMILESO=C(NCc1ccccc1Cl)c1ccc2c(c1)C1(CCNCC1)C(C1CC1)N2S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C29H29ClFN3O3S/c30-25-4-2-1-3-21(25)18-33-28(35)20-7-12-26-24(17-20)29(13-15-32-16-14-29)27(19-5-6-19)34(26)38(36,37)23-10-8-22(31)9-11-23/h1-4,7-12,17,19,27,32H,5-6,13-16,18H2,(H,33,35)
InChIKeyLDYUBDGZFMHASN-UHFFFAOYSA-N
MW554.09 g/mol
LogP5.02
Rot. Bonds6

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

N-[(2-chlorophenyl)methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide (PubChem CID 118179055) has the molecular formula C29H29ClFN3O3S and a molecular weight of 554.09 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide
PubChem CID118179055
Molecular FormulaC29H29ClFN3O3S
Molecular Weight554.09 g/mol
Exact Mass553.16
IUPAC NameN-[(2-chlorophenyl)methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide
SMILESO=C(NCc1ccccc1Cl)c1ccc2c(c1)C1(CCNCC1)C(C1CC1)N2S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C29H29ClFN3O3S/c30-25-4-2-1-3-21(25)18-33-28(35)20-7-12-26-24(17-20)29(13-15-32-16-14-29)27(19-5-6-19)34(26)38(36,37)23-10-8-22(31)9-11-23/h1-4,7-12,17,19,27,32H,5-6,13-16,18H2,(H,33,35)
InChIKeyLDYUBDGZFMHASN-UHFFFAOYSA-N
XLogP5.02
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.09
LogP ≤ 55.02
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]-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide (CID 118179055) is N-[(2-chlorophenyl)methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide is O=C(NCc1ccccc1Cl)c1ccc2c(c1)C1(CCNCC1)C(C1CC1)N2S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide?
The InChIKey is LDYUBDGZFMHASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClFN3O3S/c30-25-4-2-1-3-21(25)18-33-28(35)20-7-12-26-24(17-20)29(13-15-32-16-14-29)27(19-5-6-19)34(26)38(36,37)23-10-8-22(31)9-11-23/h1-4,7-12,17,19,27,32H,5-6,13-16,18H2,(H,33,35).
What are the key properties of N-[(2-chlorophenyl)methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide?
N-[(2-chlorophenyl)methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide has a molecular weight of 554.09 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide is sourced from PubChem (CID 118179055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).