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

C28H27N3O2S — CID 27036649

IUPAC(2R)-1'-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-(3,5-dimethylphenyl)spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
SMILESCc1cc(C)cc(N2C(=O)CS[C@]23C(=O)N(CN2CCc4ccccc4C2)c2ccccc23)c1
InChIInChI=1S/C28H27N3O2S/c1-19-13-20(2)15-23(14-19)31-26(32)17-34-28(31)24-9-5-6-10-25(24)30(27(28)33)18-29-12-11-21-7-3-4-8-22(21)16-29/h3-10,13-15H,11-12,16-18H2,1-2H3/t28-/m1/s1
InChIKeyMATOKJPRZIHHLQ-MUUNZHRXSA-N
MW469.61 g/mol
LogP4.60
Rot. Bonds3

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

(2R)-1'-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-(3,5-dimethylphenyl)spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione (PubChem CID 27036649) has the molecular formula C28H27N3O2S and a molecular weight of 469.61 g/mol. Its IUPAC name is (2R)-1'-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-(3,5-dimethylphenyl)spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione.

Molecular Properties

Compound Name(2R)-1'-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-(3,5-dimethylphenyl)spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
PubChem CID27036649
Molecular FormulaC28H27N3O2S
Molecular Weight469.61 g/mol
Exact Mass469.18
IUPAC Name(2R)-1'-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-(3,5-dimethylphenyl)spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
SMILESCc1cc(C)cc(N2C(=O)CS[C@]23C(=O)N(CN2CCc4ccccc4C2)c2ccccc23)c1
InChIInChI=1S/C28H27N3O2S/c1-19-13-20(2)15-23(14-19)31-26(32)17-34-28(31)24-9-5-6-10-25(24)30(27(28)33)18-29-12-11-21-7-3-4-8-22(21)16-29/h3-10,13-15H,11-12,16-18H2,1-2H3/t28-/m1/s1
InChIKeyMATOKJPRZIHHLQ-MUUNZHRXSA-N
XLogP4.60
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1'-(morpholin-4-ylmethyl)-3-phenylspiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
CID 12750664
(2S)-3-(3-chloro-4-methylphenyl)-1'-(morpholin-4-ylmethyl)spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
CID 97464897
3-(4-ethylphenyl)-1'-(piperidin-1-ylmethyl)spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
CID 17380283
(2S)-3-(4-chlorophenyl)-1'-[(4-methylpiperidin-1-yl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
CID 26516671
(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
2-[3-(3-methylphenyl)-2',4-dioxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]acetamide
CID 20922252
N-(3,5-dimethylphenyl)-2-[(2R)-3-(3-methylphenyl)-2',4-dioxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]acetamide
CID 92692127
N-(3,5-dimethylphenyl)-2-[(2S)-3-(3-methylphenyl)-2',4-dioxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]acetamide
CID 92692126
(2S)-1'-[(4-benzylpiperidin-1-yl)methyl]-3-phenylspiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
CID 100816729
1'-[(4-benzylpiperazin-1-yl)methyl]-3-(4-chlorophenyl)spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
CID 4223491
(2S)-1'-[(4-benzylpiperazin-1-yl)methyl]-3-(4-methoxyphenyl)spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
CID 92650910
(2S)-1'-(morpholin-4-ylmethyl)-3-[3-(trifluoromethyl)phenyl]spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
CID 100816737

Frequently Asked Questions

What is the IUPAC name of (2R)-1'-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-(3,5-dimethylphenyl)spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione?
The IUPAC name of (2R)-1'-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-(3,5-dimethylphenyl)spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione (CID 27036649) is (2R)-1'-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-(3,5-dimethylphenyl)spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione.
What is the SMILES notation for (2R)-1'-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-(3,5-dimethylphenyl)spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione?
The canonical SMILES for (2R)-1'-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-(3,5-dimethylphenyl)spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione is Cc1cc(C)cc(N2C(=O)CS[C@]23C(=O)N(CN2CCc4ccccc4C2)c2ccccc23)c1.
What is the InChIKey of (2R)-1'-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-(3,5-dimethylphenyl)spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione?
The InChIKey is MATOKJPRZIHHLQ-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H27N3O2S/c1-19-13-20(2)15-23(14-19)31-26(32)17-34-28(31)24-9-5-6-10-25(24)30(27(28)33)18-29-12-11-21-7-3-4-8-22(21)16-29/h3-10,13-15H,11-12,16-18H2,1-2H3/t28-/m1/s1.
What are the key properties of (2R)-1'-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-(3,5-dimethylphenyl)spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione?
(2R)-1'-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-(3,5-dimethylphenyl)spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione has a molecular weight of 469.61 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1'-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-(3,5-dimethylphenyl)spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione is sourced from PubChem (CID 27036649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).