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

C28H26N4O3S2 — CID 46924502

IUPAC—
SMILESCOc1ccc2c(c1)C1(C(=O)N2C)N(C)CC(c2cccnc2)C12SC(=S)N(Cc1ccccc1)C2=O
InChIInChI=1S/C28H26N4O3S2/c1-30-17-22(19-10-7-13-29-15-19)28(25(34)32(26(36)37-28)16-18-8-5-4-6-9-18)27(30)21-14-20(35-3)11-12-23(21)31(2)24(27)33/h4-15,22H,16-17H2,1-3H3
InChIKeyWOEMZIORWGKCNL-UHFFFAOYSA-N
MW530.68 g/mol
LogP3.79
Rot. Bonds4

About 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

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 (PubChem CID 46924502) has the molecular formula C28H26N4O3S2 and a molecular weight of 530.68 g/mol.

Molecular Properties

Compound Name3''-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
PubChem CID46924502
Molecular FormulaC28H26N4O3S2
Molecular Weight530.68 g/mol
Exact Mass530.14
IUPAC Name—
SMILESCOc1ccc2c(c1)C1(C(=O)N2C)N(C)CC(c2cccnc2)C12SC(=S)N(Cc1ccccc1)C2=O
InChIInChI=1S/C28H26N4O3S2/c1-30-17-22(19-10-7-13-29-15-19)28(25(34)32(26(36)37-28)16-18-8-5-4-6-9-18)27(30)21-14-20(35-3)11-12-23(21)31(2)24(27)33/h4-15,22H,16-17H2,1-3H3
InChIKeyWOEMZIORWGKCNL-UHFFFAOYSA-N
XLogP3.79
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.68
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is not available.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc2c(c1)C1(C(=O)N2C)N(C)CC(c2cccnc2)C12SC(=S)N(Cc1ccccc1)C2=O.
What is the InChIKey of 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?
The InChIKey is WOEMZIORWGKCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O3S2/c1-30-17-22(19-10-7-13-29-15-19)28(25(34)32(26(36)37-28)16-18-8-5-4-6-9-18)27(30)21-14-20(35-3)11-12-23(21)31(2)24(27)33/h4-15,22H,16-17H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 530.68 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 46924502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).