(2'S,3S,5'S)-1'-benzyl-5'-ethenyl-6-methoxy-2'-pyridin-3-ylspiro[1H-indole-3,3'-pyrrolidine]-2-one

C26H25N3O2 — CID 53495887

IUPAC(2'S,3S,5'S)-1'-benzyl-5'-ethenyl-6-methoxy-2'-pyridin-3-ylspiro[1H-indole-3,3'-pyrrolidine]-2-one
SMILESC=C[C@@H]1C[C@@]2(C(=O)Nc3cc(OC)ccc32)[C@H](c2cccnc2)N1Cc1ccccc1
InChIInChI=1S/C26H25N3O2/c1-3-20-15-26(22-12-11-21(31-2)14-23(22)28-25(26)30)24(19-10-7-13-27-16-19)29(20)17-18-8-5-4-6-9-18/h3-14,16,20,24H,1,15,17H2,2H3,(H,28,30)/t20-,24+,26+/m1/s1
InChIKeyIFVCHHASQAZRPM-PSUQPPDWSA-N
MW411.51 g/mol
LogP4.48
Rot. Bonds5

About (2'S,3S,5'S)-1'-benzyl-5'-ethenyl-6-methoxy-2'-pyridin-3-ylspiro[1H-indole-3,3'-pyrrolidine]-2-one

(2'S,3S,5'S)-1'-benzyl-5'-ethenyl-6-methoxy-2'-pyridin-3-ylspiro[1H-indole-3,3'-pyrrolidine]-2-one (PubChem CID 53495887) has the molecular formula C26H25N3O2 and a molecular weight of 411.51 g/mol. Its IUPAC name is (2'S,3S,5'S)-1'-benzyl-5'-ethenyl-6-methoxy-2'-pyridin-3-ylspiro[1H-indole-3,3'-pyrrolidine]-2-one.

Molecular Properties

Compound Name(2'S,3S,5'S)-1'-benzyl-5'-ethenyl-6-methoxy-2'-pyridin-3-ylspiro[1H-indole-3,3'-pyrrolidine]-2-one
PubChem CID53495887
Molecular FormulaC26H25N3O2
Molecular Weight411.51 g/mol
Exact Mass411.19
IUPAC Name(2'S,3S,5'S)-1'-benzyl-5'-ethenyl-6-methoxy-2'-pyridin-3-ylspiro[1H-indole-3,3'-pyrrolidine]-2-one
SMILESC=C[C@@H]1C[C@@]2(C(=O)Nc3cc(OC)ccc32)[C@H](c2cccnc2)N1Cc1ccccc1
InChIInChI=1S/C26H25N3O2/c1-3-20-15-26(22-12-11-21(31-2)14-23(22)28-25(26)30)24(19-10-7-13-27-16-19)29(20)17-18-8-5-4-6-9-18/h3-14,16,20,24H,1,15,17H2,2H3,(H,28,30)/t20-,24+,26+/m1/s1
InChIKeyIFVCHHASQAZRPM-PSUQPPDWSA-N
XLogP4.48
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2'-amino-6-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one
CID 84721821
3''-benzyl-5-methoxy-1,1'-dimethyl-4'-(pyridin-3-yl)-2''-thioxo-4''H-dispiro[indole-3,2'-pyrrolidine-3',5''-[1,3]thiazolidine]-2,4''(1H)-dione
CID 46924502
(2S)-3-[(4-methoxyphenyl)methyl]-2-pyridin-3-yl-1,3-thiazolidin-4-one
CID 6925536
(3S,4R)-4-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylic acid
CID 70738871
(2S,5R)-3-[(4-methoxyphenyl)methyl]-5-methyl-2-pyridin-3-yl-1,3-thiazolidin-4-one
CID 6925239
methyl 5-(2-oxo-2'-pyridin-3-ylspiro[1H-indole-3,3'-pyrrolidine]-1'-carbonyl)pyridine-3-carboxylate
CID 166620043
1'-(3-cyclopropylpropanoyl)-2'-pyridin-3-ylspiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 166612449
1'-[4-(hydroxymethyl)oxane-4-carbonyl]-2'-pyridin-3-ylspiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 166613461
1-benzyl-6-methoxy-3,3-dimethylindol-2-one
CID 1201570
(3R,4S)-3-ethenyl-1-[(4-methoxyphenyl)methyl]-4-phenylazetidin-2-one
CID 10266407
3-[(2S)-1-[(4-methoxyphenyl)methyl]piperidin-2-yl]pyridine
CID 872941
1'-(3-cyclobutylpropanoyl)-2'-pyridin-3-ylspiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 166623782

Frequently Asked Questions

What is the IUPAC name of (2'S,3S,5'S)-1'-benzyl-5'-ethenyl-6-methoxy-2'-pyridin-3-ylspiro[1H-indole-3,3'-pyrrolidine]-2-one?
The IUPAC name of (2'S,3S,5'S)-1'-benzyl-5'-ethenyl-6-methoxy-2'-pyridin-3-ylspiro[1H-indole-3,3'-pyrrolidine]-2-one (CID 53495887) is (2'S,3S,5'S)-1'-benzyl-5'-ethenyl-6-methoxy-2'-pyridin-3-ylspiro[1H-indole-3,3'-pyrrolidine]-2-one.
What is the SMILES notation for (2'S,3S,5'S)-1'-benzyl-5'-ethenyl-6-methoxy-2'-pyridin-3-ylspiro[1H-indole-3,3'-pyrrolidine]-2-one?
The canonical SMILES for (2'S,3S,5'S)-1'-benzyl-5'-ethenyl-6-methoxy-2'-pyridin-3-ylspiro[1H-indole-3,3'-pyrrolidine]-2-one is C=C[C@@H]1C[C@@]2(C(=O)Nc3cc(OC)ccc32)[C@H](c2cccnc2)N1Cc1ccccc1.
What is the InChIKey of (2'S,3S,5'S)-1'-benzyl-5'-ethenyl-6-methoxy-2'-pyridin-3-ylspiro[1H-indole-3,3'-pyrrolidine]-2-one?
The InChIKey is IFVCHHASQAZRPM-PSUQPPDWSA-N. The full InChI is InChI=1S/C26H25N3O2/c1-3-20-15-26(22-12-11-21(31-2)14-23(22)28-25(26)30)24(19-10-7-13-27-16-19)29(20)17-18-8-5-4-6-9-18/h3-14,16,20,24H,1,15,17H2,2H3,(H,28,30)/t20-,24+,26+/m1/s1.
What are the key properties of (2'S,3S,5'S)-1'-benzyl-5'-ethenyl-6-methoxy-2'-pyridin-3-ylspiro[1H-indole-3,3'-pyrrolidine]-2-one?
(2'S,3S,5'S)-1'-benzyl-5'-ethenyl-6-methoxy-2'-pyridin-3-ylspiro[1H-indole-3,3'-pyrrolidine]-2-one has a molecular weight of 411.51 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3S,5'S)-1'-benzyl-5'-ethenyl-6-methoxy-2'-pyridin-3-ylspiro[1H-indole-3,3'-pyrrolidine]-2-one is sourced from PubChem (CID 53495887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).