1'-[(4-tert-butylphenyl)methyl]-5'-methoxy-3-propanoylspiro[1,3-thiazolidine-2,3'-indole]-2'-one

C25H30N2O3S — CID 46017138

IUPAC1'-[(4-tert-butylphenyl)methyl]-5'-methoxy-3-propanoylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
SMILESCCC(=O)N1CCSC12C(=O)N(Cc1ccc(C(C)(C)C)cc1)c1ccc(OC)cc12
InChIInChI=1S/C25H30N2O3S/c1-6-22(28)27-13-14-31-25(27)20-15-19(30-5)11-12-21(20)26(23(25)29)16-17-7-9-18(10-8-17)24(2,3)4/h7-12,15H,6,13-14,16H2,1-5H3
InChIKeyUIPYQSVHORFJOA-UHFFFAOYSA-N
MW438.59 g/mol
LogP4.68
Rot. Bonds4

About 1'-[(4-tert-butylphenyl)methyl]-5'-methoxy-3-propanoylspiro[1,3-thiazolidine-2,3'-indole]-2'-one

1'-[(4-tert-butylphenyl)methyl]-5'-methoxy-3-propanoylspiro[1,3-thiazolidine-2,3'-indole]-2'-one (PubChem CID 46017138) has the molecular formula C25H30N2O3S and a molecular weight of 438.59 g/mol. Its IUPAC name is 1'-[(4-tert-butylphenyl)methyl]-5'-methoxy-3-propanoylspiro[1,3-thiazolidine-2,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-[(4-tert-butylphenyl)methyl]-5'-methoxy-3-propanoylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
PubChem CID46017138
Molecular FormulaC25H30N2O3S
Molecular Weight438.59 g/mol
Exact Mass438.20
IUPAC Name1'-[(4-tert-butylphenyl)methyl]-5'-methoxy-3-propanoylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
SMILESCCC(=O)N1CCSC12C(=O)N(Cc1ccc(C(C)(C)C)cc1)c1ccc(OC)cc12
InChIInChI=1S/C25H30N2O3S/c1-6-22(28)27-13-14-31-25(27)20-15-19(30-5)11-12-21(20)26(23(25)29)16-17-7-9-18(10-8-17)24(2,3)4/h7-12,15H,6,13-14,16H2,1-5H3
InChIKeyUIPYQSVHORFJOA-UHFFFAOYSA-N
XLogP4.68
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.59
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1'-[(4-tert-butylphenyl)methyl]-3-(4-fluorobenzoyl)-5'-methoxyspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 42839204
1'-[(4-tert-butylphenyl)methyl]-5'-methoxy-N-(3-methoxyphenyl)-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 46016575
5'-methoxy-3-(4-methoxybenzoyl)-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46017071
(2S)-3-(cyclopentanecarbonyl)-5'-methoxy-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93186818
N-(4-fluorophenyl)-5'-methoxy-2'-oxo-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 46016547
(2R)-5'-methoxy-N-(3-methoxyphenyl)-2'-oxo-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 98423680
(2R)-3-(2-fluorobenzoyl)-5'-methoxy-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93186813
5'-methoxy-N-(4-methylphenyl)-2'-oxo-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 42839148
(2R)-3-(3-fluorobenzoyl)-5'-methoxy-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93186815
(2R)-3-(3-chlorobenzoyl)-5'-methoxy-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 98423654
(2S)-N-(3,4-dimethylphenyl)-5'-methoxy-2'-oxo-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 98423659
(2S)-5'-methoxy-N-[(3-methylphenyl)methyl]-2'-oxo-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 98423693

Frequently Asked Questions

What is the IUPAC name of 1'-[(4-tert-butylphenyl)methyl]-5'-methoxy-3-propanoylspiro[1,3-thiazolidine-2,3'-indole]-2'-one?
The IUPAC name of 1'-[(4-tert-butylphenyl)methyl]-5'-methoxy-3-propanoylspiro[1,3-thiazolidine-2,3'-indole]-2'-one (CID 46017138) is 1'-[(4-tert-butylphenyl)methyl]-5'-methoxy-3-propanoylspiro[1,3-thiazolidine-2,3'-indole]-2'-one.
What is the SMILES notation for 1'-[(4-tert-butylphenyl)methyl]-5'-methoxy-3-propanoylspiro[1,3-thiazolidine-2,3'-indole]-2'-one?
The canonical SMILES for 1'-[(4-tert-butylphenyl)methyl]-5'-methoxy-3-propanoylspiro[1,3-thiazolidine-2,3'-indole]-2'-one is CCC(=O)N1CCSC12C(=O)N(Cc1ccc(C(C)(C)C)cc1)c1ccc(OC)cc12.
What is the InChIKey of 1'-[(4-tert-butylphenyl)methyl]-5'-methoxy-3-propanoylspiro[1,3-thiazolidine-2,3'-indole]-2'-one?
The InChIKey is UIPYQSVHORFJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O3S/c1-6-22(28)27-13-14-31-25(27)20-15-19(30-5)11-12-21(20)26(23(25)29)16-17-7-9-18(10-8-17)24(2,3)4/h7-12,15H,6,13-14,16H2,1-5H3.
What are the key properties of 1'-[(4-tert-butylphenyl)methyl]-5'-methoxy-3-propanoylspiro[1,3-thiazolidine-2,3'-indole]-2'-one?
1'-[(4-tert-butylphenyl)methyl]-5'-methoxy-3-propanoylspiro[1,3-thiazolidine-2,3'-indole]-2'-one has a molecular weight of 438.59 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(4-tert-butylphenyl)methyl]-5'-methoxy-3-propanoylspiro[1,3-thiazolidine-2,3'-indole]-2'-one is sourced from PubChem (CID 46017138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).