2-[4-[(1-methylindol-3-yl)methyl]thiomorpholin-3-yl]acetic acid

C16H20N2O2S — CID 66443800

IUPAC2-[4-[(1-methylindol-3-yl)methyl]thiomorpholin-3-yl]acetic acid
SMILESCn1cc(CN2CCSCC2CC(=O)O)c2ccccc21
InChIInChI=1S/C16H20N2O2S/c1-17-9-12(14-4-2-3-5-15(14)17)10-18-6-7-21-11-13(18)8-16(19)20/h2-5,9,13H,6-8,10-11H2,1H3,(H,19,20)
InChIKeyNOZKKZKVMUBAPB-UHFFFAOYSA-N
MW304.41 g/mol
LogP2.57
Rot. Bonds4

About 2-[4-[(1-methylindol-3-yl)methyl]thiomorpholin-3-yl]acetic acid

2-[4-[(1-methylindol-3-yl)methyl]thiomorpholin-3-yl]acetic acid (PubChem CID 66443800) has the molecular formula C16H20N2O2S and a molecular weight of 304.41 g/mol. Its IUPAC name is 2-[4-[(1-methylindol-3-yl)methyl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(1-methylindol-3-yl)methyl]thiomorpholin-3-yl]acetic acid
PubChem CID66443800
Molecular FormulaC16H20N2O2S
Molecular Weight304.41 g/mol
Exact Mass304.12
IUPAC Name2-[4-[(1-methylindol-3-yl)methyl]thiomorpholin-3-yl]acetic acid
SMILESCn1cc(CN2CCSCC2CC(=O)O)c2ccccc21
InChIInChI=1S/C16H20N2O2S/c1-17-9-12(14-4-2-3-5-15(14)17)10-18-6-7-21-11-13(18)8-16(19)20/h2-5,9,13H,6-8,10-11H2,1H3,(H,19,20)
InChIKeyNOZKKZKVMUBAPB-UHFFFAOYSA-N
XLogP2.57
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(2,3-difluorophenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 66444778
2-[4-[(2,4-dimethylphenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 66421183
2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)thiomorpholin-3-yl]acetic acid
CID 66421974
1-[(1-methylindol-3-yl)methyl]azepane-2-carboxylic acid
CID 65069474
2-[4-[(2-methyl-3-nitrophenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 66443984
2-[4-[(4-hydroxyphenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 66420012
2-[4-[(5-ethylthiophen-2-yl)methyl]thiomorpholin-3-yl]acetic acid
CID 66445157
2-[4-[(4-chloro-2-fluorophenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 114850994
2-[4-[(3,5-dimethylphenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 66445166
2-[4-[(4-cyano-2-methylphenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 114484659
2-[4-[(2-chloro-6-hydroxyphenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 113277191
2-[4-[(5-bromo-1H-indol-3-yl)methyl]thiomorpholin-3-yl]acetic acid
CID 66420981

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1-methylindol-3-yl)methyl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[(1-methylindol-3-yl)methyl]thiomorpholin-3-yl]acetic acid (CID 66443800) is 2-[4-[(1-methylindol-3-yl)methyl]thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[(1-methylindol-3-yl)methyl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[(1-methylindol-3-yl)methyl]thiomorpholin-3-yl]acetic acid is Cn1cc(CN2CCSCC2CC(=O)O)c2ccccc21.
What is the InChIKey of 2-[4-[(1-methylindol-3-yl)methyl]thiomorpholin-3-yl]acetic acid?
The InChIKey is NOZKKZKVMUBAPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-17-9-12(14-4-2-3-5-15(14)17)10-18-6-7-21-11-13(18)8-16(19)20/h2-5,9,13H,6-8,10-11H2,1H3,(H,19,20).
What are the key properties of 2-[4-[(1-methylindol-3-yl)methyl]thiomorpholin-3-yl]acetic acid?
2-[4-[(1-methylindol-3-yl)methyl]thiomorpholin-3-yl]acetic acid has a molecular weight of 304.41 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1-methylindol-3-yl)methyl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 66443800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).