methyl 2-(1H-indol-3-ylmethyl)-1,3-thiazolidine-4-carboxylate

C14H16N2O2S — CID 71342672

IUPACmethyl 2-(1H-indol-3-ylmethyl)-1,3-thiazolidine-4-carboxylate
SMILESCOC(=O)C1CSC(Cc2c[nH]c3ccccc23)N1
InChIInChI=1S/C14H16N2O2S/c1-18-14(17)12-8-19-13(16-12)6-9-7-15-11-5-3-2-4-10(9)11/h2-5,7,12-13,15-16H,6,8H2,1H3
InChIKeyKXYVYUDOHXGERI-UHFFFAOYSA-N
MW276.36 g/mol
LogP1.91
Rot. Bonds3

About methyl 2-(1H-indol-3-ylmethyl)-1,3-thiazolidine-4-carboxylate

methyl 2-(1H-indol-3-ylmethyl)-1,3-thiazolidine-4-carboxylate (PubChem CID 71342672) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is methyl 2-(1H-indol-3-ylmethyl)-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1H-indol-3-ylmethyl)-1,3-thiazolidine-4-carboxylate
PubChem CID71342672
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Namemethyl 2-(1H-indol-3-ylmethyl)-1,3-thiazolidine-4-carboxylate
SMILESCOC(=O)C1CSC(Cc2c[nH]c3ccccc23)N1
InChIInChI=1S/C14H16N2O2S/c1-18-14(17)12-8-19-13(16-12)6-9-7-15-11-5-3-2-4-10(9)11/h2-5,7,12-13,15-16H,6,8H2,1H3
InChIKeyKXYVYUDOHXGERI-UHFFFAOYSA-N
XLogP1.91
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1H-indol-3-ylmethyl)-2-(4-methoxyphenyl)acetamide
CID 110357464
methyl 2-bromo-3-(1H-indol-3-yl)propanoate
CID 82627645
dimethyl 3,4-bis(1H-indol-3-yl)-2,5-dihydro-1H-pyrrole-2,5-dicarboxylate
CID 163112824
ethyl 3-(1H-indol-3-ylmethylamino)-3-oxopropanoate
CID 115138557
methyl 3-[[2-(1H-indol-3-yl)acetyl]amino]propanoate
CID 2539049
2-(1H-indol-3-yl)-N-(3-methoxycyclobutyl)acetamide
CID 104578428
ethane;methyl 1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2-carboxylate;molecular hydrogen
CID 171080006
(2,6-dimethoxyphenyl)-[4-(1H-indol-3-ylmethyl)piperidin-1-yl]methanone
CID 113086533
methyl 2-[2-(1H-indol-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 24967585
methyl (2S)-2-amino-3-(1H-indol-3-yl)-2-(111C)methylpropanoate
CID 14066612
methyl 3-(1H-indol-3-yl)-2-[(2-sulfido-1,3,2-dithiaphospholan-2-ium-2-yl)amino]propanoate
CID 102009011
methyl (2R)-1-[3-(1H-indol-3-yl)-2-oxopropanoyl]pyrrolidine-2-carboxylate
CID 59968438

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1H-indol-3-ylmethyl)-1,3-thiazolidine-4-carboxylate?
The IUPAC name of methyl 2-(1H-indol-3-ylmethyl)-1,3-thiazolidine-4-carboxylate (CID 71342672) is methyl 2-(1H-indol-3-ylmethyl)-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for methyl 2-(1H-indol-3-ylmethyl)-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for methyl 2-(1H-indol-3-ylmethyl)-1,3-thiazolidine-4-carboxylate is COC(=O)C1CSC(Cc2c[nH]c3ccccc23)N1.
What is the InChIKey of methyl 2-(1H-indol-3-ylmethyl)-1,3-thiazolidine-4-carboxylate?
The InChIKey is KXYVYUDOHXGERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-18-14(17)12-8-19-13(16-12)6-9-7-15-11-5-3-2-4-10(9)11/h2-5,7,12-13,15-16H,6,8H2,1H3.
What are the key properties of methyl 2-(1H-indol-3-ylmethyl)-1,3-thiazolidine-4-carboxylate?
methyl 2-(1H-indol-3-ylmethyl)-1,3-thiazolidine-4-carboxylate has a molecular weight of 276.36 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1H-indol-3-ylmethyl)-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 71342672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).