methyl 2-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]propyl]-1H-indole-6-carboxylate

C23H22N2O5S — CID 139924667

IUPACmethyl 2-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]propyl]-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2cc(CCCOc3ccc(CC4SC(=O)NC4=O)cc3)[nH]c2c1
InChIInChI=1S/C23H22N2O5S/c1-29-22(27)16-7-6-15-12-17(24-19(15)13-16)3-2-10-30-18-8-4-14(5-9-18)11-20-21(26)25-23(28)31-20/h4-9,12-13,20,24H,2-3,10-11H2,1H3,(H,25,26,28)
InChIKeyVVUGXFMAHOULGX-UHFFFAOYSA-N
MW438.51 g/mol
LogP3.86
Rot. Bonds8

About methyl 2-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]propyl]-1H-indole-6-carboxylate

methyl 2-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]propyl]-1H-indole-6-carboxylate (PubChem CID 139924667) has the molecular formula C23H22N2O5S and a molecular weight of 438.51 g/mol. Its IUPAC name is methyl 2-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]propyl]-1H-indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]propyl]-1H-indole-6-carboxylate
PubChem CID139924667
Molecular FormulaC23H22N2O5S
Molecular Weight438.51 g/mol
Exact Mass438.12
IUPAC Namemethyl 2-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]propyl]-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2cc(CCCOc3ccc(CC4SC(=O)NC4=O)cc3)[nH]c2c1
InChIInChI=1S/C23H22N2O5S/c1-29-22(27)16-7-6-15-12-17(24-19(15)13-16)3-2-10-30-18-8-4-14(5-9-18)11-20-21(26)25-23(28)31-20/h4-9,12-13,20,24H,2-3,10-11H2,1H3,(H,25,26,28)
InChIKeyVVUGXFMAHOULGX-UHFFFAOYSA-N
XLogP3.86
TPSA97.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]propyl]-1H-indole-6-carboxylate with MolForge

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Related Compounds

5-[[4-[5-[3-[5-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]pentoxy]phenoxy]pentoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 22416604
methyl 4-[2-(1H-indol-2-yl)ethoxy]benzoate
CID 18928558
5-[[4-(4-bromobutoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 141462409
5-[[4-[4-[1H-indol-2-yl(methyl)amino]butoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 141260481
5-[[4-[2-[1H-indol-2-yl(methyl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 141260486
(5S)-5-[(4-ethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 130307890
5-[[4-[[4-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]phenyl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 22416575
5-[[4-[2-(4,6-dimethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 14546516
5-[[4-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 139710435
5-[[4-[2-(3-methyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 14546515
N-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-N-methylbenzamide
CID 86749175
3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]propanal
CID 10492928

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]propyl]-1H-indole-6-carboxylate?
The IUPAC name of methyl 2-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]propyl]-1H-indole-6-carboxylate (CID 139924667) is methyl 2-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]propyl]-1H-indole-6-carboxylate.
What is the SMILES notation for methyl 2-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]propyl]-1H-indole-6-carboxylate?
The canonical SMILES for methyl 2-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]propyl]-1H-indole-6-carboxylate is COC(=O)c1ccc2cc(CCCOc3ccc(CC4SC(=O)NC4=O)cc3)[nH]c2c1.
What is the InChIKey of methyl 2-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]propyl]-1H-indole-6-carboxylate?
The InChIKey is VVUGXFMAHOULGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O5S/c1-29-22(27)16-7-6-15-12-17(24-19(15)13-16)3-2-10-30-18-8-4-14(5-9-18)11-20-21(26)25-23(28)31-20/h4-9,12-13,20,24H,2-3,10-11H2,1H3,(H,25,26,28).
What are the key properties of methyl 2-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]propyl]-1H-indole-6-carboxylate?
methyl 2-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]propyl]-1H-indole-6-carboxylate has a molecular weight of 438.51 g/mol, XLogP of 3.86, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]propyl]-1H-indole-6-carboxylate is sourced from PubChem (CID 139924667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).