3'-benzoyl-1-[(2-chlorophenyl)methyl]-4'-(4-fluorophenyl)-1'-methylspiro[indole-3,2'-pyrrolidin-1-ium]-2-one

C32H27ClFN2O2+ — CID 3283535

IUPAC3'-benzoyl-1-[(2-chlorophenyl)methyl]-4'-(4-fluorophenyl)-1'-methylspiro[indole-3,2'-pyrrolidin-1-ium]-2-one
SMILESC[NH+]1CC(c2ccc(F)cc2)C(C(=O)c2ccccc2)C12C(=O)N(Cc1ccccc1Cl)c1ccccc12
InChIInChI=1S/C32H26ClFN2O2/c1-35-20-25(21-15-17-24(34)18-16-21)29(30(37)22-9-3-2-4-10-22)32(35)26-12-6-8-14-28(26)36(31(32)38)19-23-11-5-7-13-27(23)33/h2-18,25,29H,19-20H2,1H3/p+1
InChIKeyYPZPBBXTFUQNMT-UHFFFAOYSA-O
MW526.03 g/mol
LogP5.03
Rot. Bonds5

About 3'-benzoyl-1-[(2-chlorophenyl)methyl]-4'-(4-fluorophenyl)-1'-methylspiro[indole-3,2'-pyrrolidin-1-ium]-2-one

3'-benzoyl-1-[(2-chlorophenyl)methyl]-4'-(4-fluorophenyl)-1'-methylspiro[indole-3,2'-pyrrolidin-1-ium]-2-one (PubChem CID 3283535) has the molecular formula C32H27ClFN2O2+ and a molecular weight of 526.03 g/mol. Its IUPAC name is 3'-benzoyl-1-[(2-chlorophenyl)methyl]-4'-(4-fluorophenyl)-1'-methylspiro[indole-3,2'-pyrrolidin-1-ium]-2-one.

Molecular Properties

Compound Name3'-benzoyl-1-[(2-chlorophenyl)methyl]-4'-(4-fluorophenyl)-1'-methylspiro[indole-3,2'-pyrrolidin-1-ium]-2-one
PubChem CID3283535
Molecular FormulaC32H27ClFN2O2+
Molecular Weight526.03 g/mol
Exact Mass525.17
IUPAC Name3'-benzoyl-1-[(2-chlorophenyl)methyl]-4'-(4-fluorophenyl)-1'-methylspiro[indole-3,2'-pyrrolidin-1-ium]-2-one
SMILESC[NH+]1CC(c2ccc(F)cc2)C(C(=O)c2ccccc2)C12C(=O)N(Cc1ccccc1Cl)c1ccccc12
InChIInChI=1S/C32H26ClFN2O2/c1-35-20-25(21-15-17-24(34)18-16-21)29(30(37)22-9-3-2-4-10-22)32(35)26-12-6-8-14-28(26)36(31(32)38)19-23-11-5-7-13-27(23)33/h2-18,25,29H,19-20H2,1H3/p+1
InChIKeyYPZPBBXTFUQNMT-UHFFFAOYSA-O
XLogP5.03
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.03
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3'-benzoyl-1-[(2-chlorophenyl)methyl]-4'-(4-fluorophenyl)-1'-methylspiro[indole-3,2'-pyrrolidin-1-ium]-2-one?
The IUPAC name of 3'-benzoyl-1-[(2-chlorophenyl)methyl]-4'-(4-fluorophenyl)-1'-methylspiro[indole-3,2'-pyrrolidin-1-ium]-2-one (CID 3283535) is 3'-benzoyl-1-[(2-chlorophenyl)methyl]-4'-(4-fluorophenyl)-1'-methylspiro[indole-3,2'-pyrrolidin-1-ium]-2-one.
What is the SMILES notation for 3'-benzoyl-1-[(2-chlorophenyl)methyl]-4'-(4-fluorophenyl)-1'-methylspiro[indole-3,2'-pyrrolidin-1-ium]-2-one?
The canonical SMILES for 3'-benzoyl-1-[(2-chlorophenyl)methyl]-4'-(4-fluorophenyl)-1'-methylspiro[indole-3,2'-pyrrolidin-1-ium]-2-one is C[NH+]1CC(c2ccc(F)cc2)C(C(=O)c2ccccc2)C12C(=O)N(Cc1ccccc1Cl)c1ccccc12.
What is the InChIKey of 3'-benzoyl-1-[(2-chlorophenyl)methyl]-4'-(4-fluorophenyl)-1'-methylspiro[indole-3,2'-pyrrolidin-1-ium]-2-one?
The InChIKey is YPZPBBXTFUQNMT-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H26ClFN2O2/c1-35-20-25(21-15-17-24(34)18-16-21)29(30(37)22-9-3-2-4-10-22)32(35)26-12-6-8-14-28(26)36(31(32)38)19-23-11-5-7-13-27(23)33/h2-18,25,29H,19-20H2,1H3/p+1.
What are the key properties of 3'-benzoyl-1-[(2-chlorophenyl)methyl]-4'-(4-fluorophenyl)-1'-methylspiro[indole-3,2'-pyrrolidin-1-ium]-2-one?
3'-benzoyl-1-[(2-chlorophenyl)methyl]-4'-(4-fluorophenyl)-1'-methylspiro[indole-3,2'-pyrrolidin-1-ium]-2-one has a molecular weight of 526.03 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-benzoyl-1-[(2-chlorophenyl)methyl]-4'-(4-fluorophenyl)-1'-methylspiro[indole-3,2'-pyrrolidin-1-ium]-2-one is sourced from PubChem (CID 3283535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).