(3S,3'S,4'S)-4'-(4-fluorophenyl)-5-methoxy-1'-methyl-3'-(thiophene-2-carbonyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one

C24H21FN2O3S — CID 41009932

IUPAC(3S,3'S,4'S)-4'-(4-fluorophenyl)-5-methoxy-1'-methyl-3'-(thiophene-2-carbonyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
SMILESCOc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H](C(=O)c2cccs2)[C@@H](c2ccc(F)cc2)CN1C
InChIInChI=1S/C24H21FN2O3S/c1-27-13-17(14-5-7-15(25)8-6-14)21(22(28)20-4-3-11-31-20)24(27)18-12-16(30-2)9-10-19(18)26-23(24)29/h3-12,17,21H,13H2,1-2H3,(H,26,29)/t17-,21-,24-/m1/s1
InChIKeyCAJXGAXDSCKSON-NYQDVAGCSA-N
MW436.51 g/mol
LogP4.27
Rot. Bonds4

About (3S,3'S,4'S)-4'-(4-fluorophenyl)-5-methoxy-1'-methyl-3'-(thiophene-2-carbonyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one

(3S,3'S,4'S)-4'-(4-fluorophenyl)-5-methoxy-1'-methyl-3'-(thiophene-2-carbonyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one (PubChem CID 41009932) has the molecular formula C24H21FN2O3S and a molecular weight of 436.51 g/mol. Its IUPAC name is (3S,3'S,4'S)-4'-(4-fluorophenyl)-5-methoxy-1'-methyl-3'-(thiophene-2-carbonyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one.

Molecular Properties

Compound Name(3S,3'S,4'S)-4'-(4-fluorophenyl)-5-methoxy-1'-methyl-3'-(thiophene-2-carbonyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
PubChem CID41009932
Molecular FormulaC24H21FN2O3S
Molecular Weight436.51 g/mol
Exact Mass436.13
IUPAC Name(3S,3'S,4'S)-4'-(4-fluorophenyl)-5-methoxy-1'-methyl-3'-(thiophene-2-carbonyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
SMILESCOc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H](C(=O)c2cccs2)[C@@H](c2ccc(F)cc2)CN1C
InChIInChI=1S/C24H21FN2O3S/c1-27-13-17(14-5-7-15(25)8-6-14)21(22(28)20-4-3-11-31-20)24(27)18-12-16(30-2)9-10-19(18)26-23(24)29/h3-12,17,21H,13H2,1-2H3,(H,26,29)/t17-,21-,24-/m1/s1
InChIKeyCAJXGAXDSCKSON-NYQDVAGCSA-N
XLogP4.27
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,3'S,4'S)-4'-(4-fluorophenyl)-5-methoxy-1'-methyl-3'-(thiophene-2-carbonyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one with MolForge

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Related Compounds

(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,3'S,4'S)-1'-methyl-4'-(3-nitrophenyl)-3'-(thiophene-2-carbonyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 40901492
(3S,3'S,4'R)-5-methoxy-1'-methyl-4'-(3-nitrophenyl)-3'-(pyridine-4-carbonyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 40807837
(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
(3S,3'S,4'R)-3'-(4-fluorobenzoyl)-1'-methyl-4'-(4-nitrophenyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 40807841
5-methoxy-2'-methyl-5'-phenylspiro[1H-indole-3,3'-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole]-2,4',6'-trione
CID 56970565
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
CID 139236338
CID 139236338
(2'R,3R,3'S,10'bS)-3'-(2,5-dimethoxybenzoyl)-2'-(thiophene-2-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
CID 124798362
3'-(2,5-dimethoxybenzoyl)-2'-(thiophene-2-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
CID 44665996
trans-(2R,3S)-2-(4-methoxyphenyl)-3-(thiophene-2-carbonyl)cyclopropane-1,1-dicarbonitrile
CID 141139272

Frequently Asked Questions

What is the IUPAC name of (3S,3'S,4'S)-4'-(4-fluorophenyl)-5-methoxy-1'-methyl-3'-(thiophene-2-carbonyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one?
The IUPAC name of (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) is (3S,3'S,4'S)-4'-(4-fluorophenyl)-5-methoxy-1'-methyl-3'-(thiophene-2-carbonyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one.
What is the SMILES notation for (3S,3'S,4'S)-4'-(4-fluorophenyl)-5-methoxy-1'-methyl-3'-(thiophene-2-carbonyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one?
The canonical SMILES for (3S,3'S,4'S)-4'-(4-fluorophenyl)-5-methoxy-1'-methyl-3'-(thiophene-2-carbonyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one is COc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H](C(=O)c2cccs2)[C@@H](c2ccc(F)cc2)CN1C.
What is the InChIKey of (3S,3'S,4'S)-4'-(4-fluorophenyl)-5-methoxy-1'-methyl-3'-(thiophene-2-carbonyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one?
The InChIKey is CAJXGAXDSCKSON-NYQDVAGCSA-N. The full InChI is InChI=1S/C24H21FN2O3S/c1-27-13-17(14-5-7-15(25)8-6-14)21(22(28)20-4-3-11-31-20)24(27)18-12-16(30-2)9-10-19(18)26-23(24)29/h3-12,17,21H,13H2,1-2H3,(H,26,29)/t17-,21-,24-/m1/s1.
What are the key properties of (3S,3'S,4'S)-4'-(4-fluorophenyl)-5-methoxy-1'-methyl-3'-(thiophene-2-carbonyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one?
(3S,3'S,4'S)-4'-(4-fluorophenyl)-5-methoxy-1'-methyl-3'-(thiophene-2-carbonyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one has a molecular weight of 436.51 g/mol, XLogP of 4.27, 4 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)-4'-(4-fluorophenyl)-5-methoxy-1'-methyl-3'-(thiophene-2-carbonyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one is sourced from PubChem (CID 41009932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).