(3S,3'S,4'S,5'R)-4'-acetyl-1,3'-dimethyl-5'-phenylspiro[indole-3,2'-pyrrolidine]-2-one

C21H22N2O2 — CID 138967215

IUPAC(3S,3'S,4'S,5'R)-4'-acetyl-1,3'-dimethyl-5'-phenylspiro[indole-3,2'-pyrrolidine]-2-one
SMILESCC(=O)[C@@H]1[C@H](c2ccccc2)N[C@@]2(C(=O)N(C)c3ccccc32)[C@H]1C
InChIInChI=1S/C21H22N2O2/c1-13-18(14(2)24)19(15-9-5-4-6-10-15)22-21(13)16-11-7-8-12-17(16)23(3)20(21)25/h4-13,18-19,22H,1-3H3/t13-,18+,19-,21-/m0/s1
InChIKeyOTPVLGKFXSNQGX-UXOGBEFXSA-N
MW334.42 g/mol
LogP3.04
Rot. Bonds2

About (3S,3'S,4'S,5'R)-4'-acetyl-1,3'-dimethyl-5'-phenylspiro[indole-3,2'-pyrrolidine]-2-one

(3S,3'S,4'S,5'R)-4'-acetyl-1,3'-dimethyl-5'-phenylspiro[indole-3,2'-pyrrolidine]-2-one (PubChem CID 138967215) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is (3S,3'S,4'S,5'R)-4'-acetyl-1,3'-dimethyl-5'-phenylspiro[indole-3,2'-pyrrolidine]-2-one.

Molecular Properties

Compound Name(3S,3'S,4'S,5'R)-4'-acetyl-1,3'-dimethyl-5'-phenylspiro[indole-3,2'-pyrrolidine]-2-one
PubChem CID138967215
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name(3S,3'S,4'S,5'R)-4'-acetyl-1,3'-dimethyl-5'-phenylspiro[indole-3,2'-pyrrolidine]-2-one
SMILESCC(=O)[C@@H]1[C@H](c2ccccc2)N[C@@]2(C(=O)N(C)c3ccccc32)[C@H]1C
InChIInChI=1S/C21H22N2O2/c1-13-18(14(2)24)19(15-9-5-4-6-10-15)22-21(13)16-11-7-8-12-17(16)23(3)20(21)25/h4-13,18-19,22H,1-3H3/t13-,18+,19-,21-/m0/s1
InChIKeyOTPVLGKFXSNQGX-UXOGBEFXSA-N
XLogP3.04
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2'R,3S,3'S,4'S)-2'-(3-bromophenyl)-1,4'-dimethyl-2-oxospiro[indole-3,5'-pyrrolidine]-3'-carboxylate
CID 138967195
methyl (2'R,3S,3'S,4'S)-5-methoxy-1,4'-dimethyl-2-oxo-2'-phenylspiro[indole-3,5'-pyrrolidine]-3'-carboxylate
CID 138967187
methyl (2'R,3S,3'S,4'S)-2'-(furan-2-yl)-1,4'-dimethyl-2-oxospiro[indole-3,5'-pyrrolidine]-3'-carboxylate
CID 138967201
benzyl (2'S,3S,3'S,4'S)-1,4'-dimethyl-2-oxo-2'-propylspiro[indole-3,5'-pyrrolidine]-3'-carboxylate
CID 138967212
(2S,3S)-2-acetyl-1'-methylspiro[2,4-dihydro-1,4-benzoxazine-3,3'-indole]-2'-one
CID 102497492
methyl 1'-methyl-2'-oxospiro[1,3-dihydroindole-2,3'-indole]-3-carboxylate
CID 102101964
3-acetyl-1,3-dimethylindol-2-one
CID 71513470
(1R,3S,3aS,9bS)-3-(4-bromophenyl)-1'-methylspiro[2,3,3a,9b-tetrahydrochromeno[3,4-c]pyrrole-1,3'-indole]-2',4-dione
CID 155937324
(3'R,4'S,5'S)-5'-cyclohexyl-1-methyl-4'-nitro-3'-phenylspiro[indole-3,2'-pyrrolidine]-2-one
CID 132552812
methyl 1',7-dimethyl-2'-oxospiro[1,3-dihydroindole-2,3'-indole]-3-carboxylate
CID 102101960
(3R)-3-hydroxy-1,3-dimethylindol-2-one
CID 102086681
N-[4-[(1S,3R,3aS,6aS)-1-ethyl-1'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-5-yl]phenyl]acetamide
CID 26517721

Frequently Asked Questions

What is the IUPAC name of (3S,3'S,4'S,5'R)-4'-acetyl-1,3'-dimethyl-5'-phenylspiro[indole-3,2'-pyrrolidine]-2-one?
The IUPAC name of (3S,3'S,4'S,5'R)-4'-acetyl-1,3'-dimethyl-5'-phenylspiro[indole-3,2'-pyrrolidine]-2-one (CID 138967215) is (3S,3'S,4'S,5'R)-4'-acetyl-1,3'-dimethyl-5'-phenylspiro[indole-3,2'-pyrrolidine]-2-one.
What is the SMILES notation for (3S,3'S,4'S,5'R)-4'-acetyl-1,3'-dimethyl-5'-phenylspiro[indole-3,2'-pyrrolidine]-2-one?
The canonical SMILES for (3S,3'S,4'S,5'R)-4'-acetyl-1,3'-dimethyl-5'-phenylspiro[indole-3,2'-pyrrolidine]-2-one is CC(=O)[C@@H]1[C@H](c2ccccc2)N[C@@]2(C(=O)N(C)c3ccccc32)[C@H]1C.
What is the InChIKey of (3S,3'S,4'S,5'R)-4'-acetyl-1,3'-dimethyl-5'-phenylspiro[indole-3,2'-pyrrolidine]-2-one?
The InChIKey is OTPVLGKFXSNQGX-UXOGBEFXSA-N. The full InChI is InChI=1S/C21H22N2O2/c1-13-18(14(2)24)19(15-9-5-4-6-10-15)22-21(13)16-11-7-8-12-17(16)23(3)20(21)25/h4-13,18-19,22H,1-3H3/t13-,18+,19-,21-/m0/s1.
What are the key properties of (3S,3'S,4'S,5'R)-4'-acetyl-1,3'-dimethyl-5'-phenylspiro[indole-3,2'-pyrrolidine]-2-one?
(3S,3'S,4'S,5'R)-4'-acetyl-1,3'-dimethyl-5'-phenylspiro[indole-3,2'-pyrrolidine]-2-one has a molecular weight of 334.42 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'S,4'S,5'R)-4'-acetyl-1,3'-dimethyl-5'-phenylspiro[indole-3,2'-pyrrolidine]-2-one is sourced from PubChem (CID 138967215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).