3-[2-(azepan-1-yl)-4-hydroxy-1,3-thiazol-5-yl]-7-bromo-5-methylindol-2-one

C18H18BrN3O2S — CID 2204054

IUPAC3-[2-(azepan-1-yl)-4-hydroxy-1,3-thiazol-5-yl]-7-bromo-5-methylindol-2-one
SMILESCc1cc(Br)c2c(c1)=C(c1sc(N3CCCCCC3)nc1O)C(=O)N=2
InChIInChI=1S/C18H18BrN3O2S/c1-10-8-11-13(16(23)20-14(11)12(19)9-10)15-17(24)21-18(25-15)22-6-4-2-3-5-7-22/h8-9,24H,2-7H2,1H3
InChIKeyGJSQPUOJPLGYJW-UHFFFAOYSA-N
MW420.33 g/mol
LogP2.66
Rot. Bonds2

About 3-[2-(azepan-1-yl)-4-hydroxy-1,3-thiazol-5-yl]-7-bromo-5-methylindol-2-one

3-[2-(azepan-1-yl)-4-hydroxy-1,3-thiazol-5-yl]-7-bromo-5-methylindol-2-one (PubChem CID 2204054) has the molecular formula C18H18BrN3O2S and a molecular weight of 420.33 g/mol. Its IUPAC name is 3-[2-(azepan-1-yl)-4-hydroxy-1,3-thiazol-5-yl]-7-bromo-5-methylindol-2-one.

Molecular Properties

Compound Name3-[2-(azepan-1-yl)-4-hydroxy-1,3-thiazol-5-yl]-7-bromo-5-methylindol-2-one
PubChem CID2204054
Molecular FormulaC18H18BrN3O2S
Molecular Weight420.33 g/mol
Exact Mass419.03
IUPAC Name3-[2-(azepan-1-yl)-4-hydroxy-1,3-thiazol-5-yl]-7-bromo-5-methylindol-2-one
SMILESCc1cc(Br)c2c(c1)=C(c1sc(N3CCCCCC3)nc1O)C(=O)N=2
InChIInChI=1S/C18H18BrN3O2S/c1-10-8-11-13(16(23)20-14(11)12(19)9-10)15-17(24)21-18(25-15)22-6-4-2-3-5-7-22/h8-9,24H,2-7H2,1H3
InChIKeyGJSQPUOJPLGYJW-UHFFFAOYSA-N
XLogP2.66
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.33
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(azepan-1-yl)-4-hydroxy-1,3-thiazol-5-yl]-7-bromo-5-methylindol-2-one?
The IUPAC name of 3-[2-(azepan-1-yl)-4-hydroxy-1,3-thiazol-5-yl]-7-bromo-5-methylindol-2-one (CID 2204054) is 3-[2-(azepan-1-yl)-4-hydroxy-1,3-thiazol-5-yl]-7-bromo-5-methylindol-2-one.
What is the SMILES notation for 3-[2-(azepan-1-yl)-4-hydroxy-1,3-thiazol-5-yl]-7-bromo-5-methylindol-2-one?
The canonical SMILES for 3-[2-(azepan-1-yl)-4-hydroxy-1,3-thiazol-5-yl]-7-bromo-5-methylindol-2-one is Cc1cc(Br)c2c(c1)=C(c1sc(N3CCCCCC3)nc1O)C(=O)N=2.
What is the InChIKey of 3-[2-(azepan-1-yl)-4-hydroxy-1,3-thiazol-5-yl]-7-bromo-5-methylindol-2-one?
The InChIKey is GJSQPUOJPLGYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O2S/c1-10-8-11-13(16(23)20-14(11)12(19)9-10)15-17(24)21-18(25-15)22-6-4-2-3-5-7-22/h8-9,24H,2-7H2,1H3.
What are the key properties of 3-[2-(azepan-1-yl)-4-hydroxy-1,3-thiazol-5-yl]-7-bromo-5-methylindol-2-one?
3-[2-(azepan-1-yl)-4-hydroxy-1,3-thiazol-5-yl]-7-bromo-5-methylindol-2-one has a molecular weight of 420.33 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(azepan-1-yl)-4-hydroxy-1,3-thiazol-5-yl]-7-bromo-5-methylindol-2-one is sourced from PubChem (CID 2204054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).