(2R,5R)-3-(4-chlorophenyl)-1'-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-methylspiro[1,3-thiazolidine-2,3'-indole]-2',4-dione

C27H24ClN3O2S — CID 27235072

About (2R,5R)-3-(4-chlorophenyl)-1'-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-methylspiro[1,3-thiazolidine-2,3'-indole]-2',4-dione

(2R,5R)-3-(4-chlorophenyl)-1'-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-methylspiro[1,3-thiazolidine-2,3'-indole]-2',4-dione (PubChem CID 27235072) has the molecular formula C27H24ClN3O2S and a molecular weight of 490.03 g/mol. Its IUPAC name is (2R,5R)-3-(4-chlorophenyl)-1'-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-methylspiro[1,3-thiazolidine-2,3'-indole]-2',4-dione.

Molecular Properties

• Compound Name: (2R,5R)-3-(4-chlorophenyl)-1'-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-methylspiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
• PubChem CID: 27235072
• Molecular Formula: C27H24ClN3O2S
• Molecular Weight: 490.03 g/mol
• Exact Mass: 489.13
• IUPAC Name: (2R,5R)-3-(4-chlorophenyl)-1'-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-methylspiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
• SMILES: C[C@H]1S[C@]2(C(=O)N(CN3CCc4ccccc4C3)c3ccccc32)N(c2ccc(Cl)cc2)C1=O
• InChI: InChI=1S/C27H24ClN3O2S/c1-18-25(32)31(22-12-10-21(28)11-13-22)27(34-18)23-8-4-5-9-24(23)30(26(27)33)17-29-15-14-19-6-2-3-7-20(19)16-29/h2-13,18H,14-17H2,1H3/t18-,27-/m1/s1
• InChIKey: VHRMQLYIASVYPF-DNOBIOAJSA-N
• XLogP: 5.02
• TPSA: 43.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.03
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-3-(4-chlorophenyl)-1'-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-methylspiro[1,3-thiazolidine-2,3'-indole]-2',4-dione?

The IUPAC name of (2R,5R)-3-(4-chlorophenyl)-1'-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-methylspiro[1,3-thiazolidine-2,3'-indole]-2',4-dione (CID 27235072) is (2R,5R)-3-(4-chlorophenyl)-1'-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-methylspiro[1,3-thiazolidine-2,3'-indole]-2',4-dione.

What is the SMILES notation for (2R,5R)-3-(4-chlorophenyl)-1'-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-methylspiro[1,3-thiazolidine-2,3'-indole]-2',4-dione?

The canonical SMILES for (2R,5R)-3-(4-chlorophenyl)-1'-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-methylspiro[1,3-thiazolidine-2,3'-indole]-2',4-dione is C[C@H]1S[C@]2(C(=O)N(CN3CCc4ccccc4C3)c3ccccc32)N(c2ccc(Cl)cc2)C1=O.

What is the InChIKey of (2R,5R)-3-(4-chlorophenyl)-1'-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-methylspiro[1,3-thiazolidine-2,3'-indole]-2',4-dione?

The InChIKey is VHRMQLYIASVYPF-DNOBIOAJSA-N. The full InChI is InChI=1S/C27H24ClN3O2S/c1-18-25(32)31(22-12-10-21(28)11-13-22)27(34-18)23-8-4-5-9-24(23)30(26(27)33)17-29-15-14-19-6-2-3-7-20(19)16-29/h2-13,18H,14-17H2,1H3/t18-,27-/m1/s1.

What are the key properties of (2R,5R)-3-(4-chlorophenyl)-1'-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-methylspiro[1,3-thiazolidine-2,3'-indole]-2',4-dione?

(2R,5R)-3-(4-chlorophenyl)-1'-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-methylspiro[1,3-thiazolidine-2,3'-indole]-2',4-dione has a molecular weight of 490.03 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5R)-3-(4-chlorophenyl)-1'-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-methylspiro[1,3-thiazolidine-2,3'-indole]-2',4-dione is sourced from PubChem (CID 27235072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).