(3S,3'S,4'S)-3'-(1,3-benzodioxole-5-carbonyl)-4'-(4-fluorophenyl)-1'-methylspiro[1H-indole-3,2'-pyrrolidine]-2-one

C26H21FN2O4 — CID 41010447

IUPAC(3S,3'S,4'S)-3'-(1,3-benzodioxole-5-carbonyl)-4'-(4-fluorophenyl)-1'-methylspiro[1H-indole-3,2'-pyrrolidine]-2-one
SMILESCN1C[C@H](c2ccc(F)cc2)[C@H](C(=O)c2ccc3c(c2)OCO3)[C@]12C(=O)Nc1ccccc12
InChIInChI=1S/C26H21FN2O4/c1-29-13-18(15-6-9-17(27)10-7-15)23(24(30)16-8-11-21-22(12-16)33-14-32-21)26(29)19-4-2-3-5-20(19)28-25(26)31/h2-12,18,23H,13-14H2,1H3,(H,28,31)/t18-,23-,26-/m1/s1
InChIKeyQCQZDWILBXABDO-XZLZDHACSA-N
MW444.46 g/mol
LogP3.93
Rot. Bonds3

About (3S,3'S,4'S)-3'-(1,3-benzodioxole-5-carbonyl)-4'-(4-fluorophenyl)-1'-methylspiro[1H-indole-3,2'-pyrrolidine]-2-one

(3S,3'S,4'S)-3'-(1,3-benzodioxole-5-carbonyl)-4'-(4-fluorophenyl)-1'-methylspiro[1H-indole-3,2'-pyrrolidine]-2-one (PubChem CID 41010447) has the molecular formula C26H21FN2O4 and a molecular weight of 444.46 g/mol. Its IUPAC name is (3S,3'S,4'S)-3'-(1,3-benzodioxole-5-carbonyl)-4'-(4-fluorophenyl)-1'-methylspiro[1H-indole-3,2'-pyrrolidine]-2-one.

Molecular Properties

Compound Name(3S,3'S,4'S)-3'-(1,3-benzodioxole-5-carbonyl)-4'-(4-fluorophenyl)-1'-methylspiro[1H-indole-3,2'-pyrrolidine]-2-one
PubChem CID41010447
Molecular FormulaC26H21FN2O4
Molecular Weight444.46 g/mol
Exact Mass444.15
IUPAC Name(3S,3'S,4'S)-3'-(1,3-benzodioxole-5-carbonyl)-4'-(4-fluorophenyl)-1'-methylspiro[1H-indole-3,2'-pyrrolidine]-2-one
SMILESCN1C[C@H](c2ccc(F)cc2)[C@H](C(=O)c2ccc3c(c2)OCO3)[C@]12C(=O)Nc1ccccc12
InChIInChI=1S/C26H21FN2O4/c1-29-13-18(15-6-9-17(27)10-7-15)23(24(30)16-8-11-21-22(12-16)33-14-32-21)26(29)19-4-2-3-5-20(19)28-25(26)31/h2-12,18,23H,13-14H2,1H3,(H,28,31)/t18-,23-,26-/m1/s1
InChIKeyQCQZDWILBXABDO-XZLZDHACSA-N
XLogP3.93
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,3'S,4'S)-3'-(1,3-benzodioxole-5-carbonyl)-4'-(4-fluorophenyl)-1'-methylspiro[1H-indole-3,2'-pyrrolidine]-2-one with MolForge

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Related Compounds

(3S,3'S,4'R)-3'-(4-fluorobenzoyl)-1'-methyl-4'-(4-nitrophenyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 40807841
3'-benzoyl-1'-methyl-4'-(4-nitrophenyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 44667791
(3S,3'S,4'R)-3'-benzoyl-1'-methyl-4'-(4-nitrophenyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 40806474
(3R,3'R,4'S)-5-fluoro-4'-(4-fluorophenyl)-3'-(furan-2-carbonyl)-1'-methylspiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 98776327
(3S,6'S,7'S,7'aS)-6'-(1,3-benzodioxole-5-carbonyl)-7'-phenylspiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one
CID 98654937
(3R,3'R,4'S)-1'-methyl-4'-(4-nitrophenyl)-3'-(pyridine-3-carbonyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 98693987
6'-(1,3-benzodioxole-5-carbonyl)-5-fluoro-7'-phenylspiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one
CID 4886191
3'-(furan-2-carbonyl)-1'-methyl-4'-(4-nitrophenyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 44667431
(5R,6R,7S,8S)-6-(1,3-benzodioxole-5-carbonyl)-7-(3-nitrophenyl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 27532061
(3S,3'S,4'S)-1'-methyl-4'-(4-nitrophenyl)-3'-(pyridine-2-carbonyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 40948244
(3S,3'S,4'S)-4'-(4-fluorophenyl)-5-methoxy-1'-methyl-3'-(thiophene-2-carbonyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 41009932
(2'R,3S,3'R,10'bR)-3'-(1,3-benzodioxole-5-carbonyl)-2'-(4-methylbenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
CID 98511865

Frequently Asked Questions

What is the IUPAC name of (3S,3'S,4'S)-3'-(1,3-benzodioxole-5-carbonyl)-4'-(4-fluorophenyl)-1'-methylspiro[1H-indole-3,2'-pyrrolidine]-2-one?
The IUPAC name of (3S,3'S,4'S)-3'-(1,3-benzodioxole-5-carbonyl)-4'-(4-fluorophenyl)-1'-methylspiro[1H-indole-3,2'-pyrrolidine]-2-one (CID 41010447) is (3S,3'S,4'S)-3'-(1,3-benzodioxole-5-carbonyl)-4'-(4-fluorophenyl)-1'-methylspiro[1H-indole-3,2'-pyrrolidine]-2-one.
What is the SMILES notation for (3S,3'S,4'S)-3'-(1,3-benzodioxole-5-carbonyl)-4'-(4-fluorophenyl)-1'-methylspiro[1H-indole-3,2'-pyrrolidine]-2-one?
The canonical SMILES for (3S,3'S,4'S)-3'-(1,3-benzodioxole-5-carbonyl)-4'-(4-fluorophenyl)-1'-methylspiro[1H-indole-3,2'-pyrrolidine]-2-one is CN1C[C@H](c2ccc(F)cc2)[C@H](C(=O)c2ccc3c(c2)OCO3)[C@]12C(=O)Nc1ccccc12.
What is the InChIKey of (3S,3'S,4'S)-3'-(1,3-benzodioxole-5-carbonyl)-4'-(4-fluorophenyl)-1'-methylspiro[1H-indole-3,2'-pyrrolidine]-2-one?
The InChIKey is QCQZDWILBXABDO-XZLZDHACSA-N. The full InChI is InChI=1S/C26H21FN2O4/c1-29-13-18(15-6-9-17(27)10-7-15)23(24(30)16-8-11-21-22(12-16)33-14-32-21)26(29)19-4-2-3-5-20(19)28-25(26)31/h2-12,18,23H,13-14H2,1H3,(H,28,31)/t18-,23-,26-/m1/s1.
What are the key properties of (3S,3'S,4'S)-3'-(1,3-benzodioxole-5-carbonyl)-4'-(4-fluorophenyl)-1'-methylspiro[1H-indole-3,2'-pyrrolidine]-2-one?
(3S,3'S,4'S)-3'-(1,3-benzodioxole-5-carbonyl)-4'-(4-fluorophenyl)-1'-methylspiro[1H-indole-3,2'-pyrrolidine]-2-one has a molecular weight of 444.46 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'S,4'S)-3'-(1,3-benzodioxole-5-carbonyl)-4'-(4-fluorophenyl)-1'-methylspiro[1H-indole-3,2'-pyrrolidine]-2-one is sourced from PubChem (CID 41010447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).