2-[4-[(5-bromo-1H-indol-3-yl)methyl]thiomorpholin-3-yl]acetic acid

C15H17BrN2O2S — CID 66420981

IUPAC2-[4-[(5-bromo-1H-indol-3-yl)methyl]thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1Cc1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C15H17BrN2O2S/c16-11-1-2-14-13(5-11)10(7-17-14)8-18-3-4-21-9-12(18)6-15(19)20/h1-2,5,7,12,17H,3-4,6,8-9H2,(H,19,20)
InChIKeyDBCGNZXRXFKHMP-UHFFFAOYSA-N
MW369.28 g/mol
LogP3.32
Rot. Bonds4

About 2-[4-[(5-bromo-1H-indol-3-yl)methyl]thiomorpholin-3-yl]acetic acid

2-[4-[(5-bromo-1H-indol-3-yl)methyl]thiomorpholin-3-yl]acetic acid (PubChem CID 66420981) has the molecular formula C15H17BrN2O2S and a molecular weight of 369.28 g/mol. Its IUPAC name is 2-[4-[(5-bromo-1H-indol-3-yl)methyl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(5-bromo-1H-indol-3-yl)methyl]thiomorpholin-3-yl]acetic acid
PubChem CID66420981
Molecular FormulaC15H17BrN2O2S
Molecular Weight369.28 g/mol
Exact Mass368.02
IUPAC Name2-[4-[(5-bromo-1H-indol-3-yl)methyl]thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1Cc1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C15H17BrN2O2S/c16-11-1-2-14-13(5-11)10(7-17-14)8-18-3-4-21-9-12(18)6-15(19)20/h1-2,5,7,12,17H,3-4,6,8-9H2,(H,19,20)
InChIKeyDBCGNZXRXFKHMP-UHFFFAOYSA-N
XLogP3.32
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.28
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)thiomorpholin-3-yl]acetic acid
CID 66421974
2-[4-[(4-bromothiophen-2-yl)methyl]thiomorpholin-3-yl]acetic acid
CID 66444765
2-[4-[(2,4-dimethylphenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 66421183
2-[4-[(4-chloro-2-fluorophenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 114850994
2-[4-[(4-bromo-3-methylphenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 66479716
2-[4-[(4-hydroxyphenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 66420012
2-[4-[(1-methylindol-3-yl)methyl]thiomorpholin-3-yl]acetic acid
CID 66443800
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-[(4-chloro-2-nitrophenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 66443371
2-[4-[(5-ethylthiophen-2-yl)methyl]thiomorpholin-3-yl]acetic acid
CID 66445157
2-(5-bromo-1H-indol-3-yl)acetaldehyde
CID 20623493

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-bromo-1H-indol-3-yl)methyl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[(5-bromo-1H-indol-3-yl)methyl]thiomorpholin-3-yl]acetic acid (CID 66420981) is 2-[4-[(5-bromo-1H-indol-3-yl)methyl]thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[(5-bromo-1H-indol-3-yl)methyl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[(5-bromo-1H-indol-3-yl)methyl]thiomorpholin-3-yl]acetic acid is O=C(O)CC1CSCCN1Cc1c[nH]c2ccc(Br)cc12.
What is the InChIKey of 2-[4-[(5-bromo-1H-indol-3-yl)methyl]thiomorpholin-3-yl]acetic acid?
The InChIKey is DBCGNZXRXFKHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O2S/c16-11-1-2-14-13(5-11)10(7-17-14)8-18-3-4-21-9-12(18)6-15(19)20/h1-2,5,7,12,17H,3-4,6,8-9H2,(H,19,20).
What are the key properties of 2-[4-[(5-bromo-1H-indol-3-yl)methyl]thiomorpholin-3-yl]acetic acid?
2-[4-[(5-bromo-1H-indol-3-yl)methyl]thiomorpholin-3-yl]acetic acid has a molecular weight of 369.28 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-bromo-1H-indol-3-yl)methyl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 66420981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).