[6-bromo-1-(4,5-dihydro-1H-imidazol-2-ylmethyl)indol-3-yl]-thiomorpholin-4-ylmethanone

C17H19BrN4OS — CID 22573957

IUPAC[6-bromo-1-(4,5-dihydro-1H-imidazol-2-ylmethyl)indol-3-yl]-thiomorpholin-4-ylmethanone
SMILESO=C(c1cn(CC2=NCCN2)c2cc(Br)ccc12)N1CCSCC1
InChIInChI=1S/C17H19BrN4OS/c18-12-1-2-13-14(17(23)21-5-7-24-8-6-21)10-22(15(13)9-12)11-16-19-3-4-20-16/h1-2,9-10H,3-8,11H2,(H,19,20)
InChIKeyLIXCFSQNNONTGM-UHFFFAOYSA-N
MW407.34 g/mol
LogP2.59
Rot. Bonds3

About [6-bromo-1-(4,5-dihydro-1H-imidazol-2-ylmethyl)indol-3-yl]-thiomorpholin-4-ylmethanone

[6-bromo-1-(4,5-dihydro-1H-imidazol-2-ylmethyl)indol-3-yl]-thiomorpholin-4-ylmethanone (PubChem CID 22573957) has the molecular formula C17H19BrN4OS and a molecular weight of 407.34 g/mol. Its IUPAC name is [6-bromo-1-(4,5-dihydro-1H-imidazol-2-ylmethyl)indol-3-yl]-thiomorpholin-4-ylmethanone.

Molecular Properties

Compound Name[6-bromo-1-(4,5-dihydro-1H-imidazol-2-ylmethyl)indol-3-yl]-thiomorpholin-4-ylmethanone
PubChem CID22573957
Molecular FormulaC17H19BrN4OS
Molecular Weight407.34 g/mol
Exact Mass406.05
IUPAC Name[6-bromo-1-(4,5-dihydro-1H-imidazol-2-ylmethyl)indol-3-yl]-thiomorpholin-4-ylmethanone
SMILESO=C(c1cn(CC2=NCCN2)c2cc(Br)ccc12)N1CCSCC1
InChIInChI=1S/C17H19BrN4OS/c18-12-1-2-13-14(17(23)21-5-7-24-8-6-21)10-22(15(13)9-12)11-16-19-3-4-20-16/h1-2,9-10H,3-8,11H2,(H,19,20)
InChIKeyLIXCFSQNNONTGM-UHFFFAOYSA-N
XLogP2.59
TPSA49.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.34
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [6-bromo-1-(4,5-dihydro-1H-imidazol-2-ylmethyl)indol-3-yl]-thiomorpholin-4-ylmethanone?
The IUPAC name of [6-bromo-1-(4,5-dihydro-1H-imidazol-2-ylmethyl)indol-3-yl]-thiomorpholin-4-ylmethanone (CID 22573957) is [6-bromo-1-(4,5-dihydro-1H-imidazol-2-ylmethyl)indol-3-yl]-thiomorpholin-4-ylmethanone.
What is the SMILES notation for [6-bromo-1-(4,5-dihydro-1H-imidazol-2-ylmethyl)indol-3-yl]-thiomorpholin-4-ylmethanone?
The canonical SMILES for [6-bromo-1-(4,5-dihydro-1H-imidazol-2-ylmethyl)indol-3-yl]-thiomorpholin-4-ylmethanone is O=C(c1cn(CC2=NCCN2)c2cc(Br)ccc12)N1CCSCC1.
What is the InChIKey of [6-bromo-1-(4,5-dihydro-1H-imidazol-2-ylmethyl)indol-3-yl]-thiomorpholin-4-ylmethanone?
The InChIKey is LIXCFSQNNONTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN4OS/c18-12-1-2-13-14(17(23)21-5-7-24-8-6-21)10-22(15(13)9-12)11-16-19-3-4-20-16/h1-2,9-10H,3-8,11H2,(H,19,20).
What are the key properties of [6-bromo-1-(4,5-dihydro-1H-imidazol-2-ylmethyl)indol-3-yl]-thiomorpholin-4-ylmethanone?
[6-bromo-1-(4,5-dihydro-1H-imidazol-2-ylmethyl)indol-3-yl]-thiomorpholin-4-ylmethanone has a molecular weight of 407.34 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-bromo-1-(4,5-dihydro-1H-imidazol-2-ylmethyl)indol-3-yl]-thiomorpholin-4-ylmethanone is sourced from PubChem (CID 22573957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).