3-[2-[2-[(3-bromophenyl)-(7-hydroxy-4-methyl-5-oxo-[1,3]thiazolo[5,4-b]pyridin-6-yl)methyl]-1H-indol-3-yl]ethyl]-1-methyl-1-phenylurea

C32H28BrN5O3S — CID 54694960

About 3-[2-[2-[(3-bromophenyl)-(7-hydroxy-4-methyl-5-oxo-[1,3]thiazolo[5,4-b]pyridin-6-yl)methyl]-1H-indol-3-yl]ethyl]-1-methyl-1-phenylurea

3-[2-[2-[(3-bromophenyl)-(7-hydroxy-4-methyl-5-oxo-[1,3]thiazolo[5,4-b]pyridin-6-yl)methyl]-1H-indol-3-yl]ethyl]-1-methyl-1-phenylurea (PubChem CID 54694960) has the molecular formula C32H28BrN5O3S and a molecular weight of 642.58 g/mol. Its IUPAC name is 3-[2-[2-[(3-bromophenyl)-(7-hydroxy-4-methyl-5-oxo-[1,3]thiazolo[5,4-b]pyridin-6-yl)methyl]-1H-indol-3-yl]ethyl]-1-methyl-1-phenylurea.

Molecular Properties

• Compound Name: 3-[2-[2-[(3-bromophenyl)-(7-hydroxy-4-methyl-5-oxo-[1,3]thiazolo[5,4-b]pyridin-6-yl)methyl]-1H-indol-3-yl]ethyl]-1-methyl-1-phenylurea
• PubChem CID: 54694960
• Molecular Formula: C32H28BrN5O3S
• Molecular Weight: 642.58 g/mol
• Exact Mass: 641.11
• IUPAC Name: 3-[2-[2-[(3-bromophenyl)-(7-hydroxy-4-methyl-5-oxo-[1,3]thiazolo[5,4-b]pyridin-6-yl)methyl]-1H-indol-3-yl]ethyl]-1-methyl-1-phenylurea
• SMILES: CN(C(=O)NCCc1c(C(c2cccc(Br)c2)c2c(O)c3ncsc3n(C)c2=O)[nH]c2ccccc12)c1ccccc1
• InChI: InChI=1S/C32H28BrN5O3S/c1-37(21-11-4-3-5-12-21)32(41)34-16-15-23-22-13-6-7-14-24(22)36-27(23)25(19-9-8-10-20(33)17-19)26-29(39)28-31(42-18-35-28)38(2)30(26)40/h3-14,17-18,25,36,39H,15-16H2,1-2H3,(H,34,41)
• InChIKey: WWRSXNICAKBFID-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 103.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.58
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[(3-bromophenyl)-(7-hydroxy-4-methyl-5-oxo-[1,3]thiazolo[5,4-b]pyridin-6-yl)methyl]-1H-indol-3-yl]ethyl]-1-methyl-1-phenylurea?

The IUPAC name of 3-[2-[2-[(3-bromophenyl)-(7-hydroxy-4-methyl-5-oxo-[1,3]thiazolo[5,4-b]pyridin-6-yl)methyl]-1H-indol-3-yl]ethyl]-1-methyl-1-phenylurea (CID 54694960) is 3-[2-[2-[(3-bromophenyl)-(7-hydroxy-4-methyl-5-oxo-[1,3]thiazolo[5,4-b]pyridin-6-yl)methyl]-1H-indol-3-yl]ethyl]-1-methyl-1-phenylurea.

What is the SMILES notation for 3-[2-[2-[(3-bromophenyl)-(7-hydroxy-4-methyl-5-oxo-[1,3]thiazolo[5,4-b]pyridin-6-yl)methyl]-1H-indol-3-yl]ethyl]-1-methyl-1-phenylurea?

The canonical SMILES for 3-[2-[2-[(3-bromophenyl)-(7-hydroxy-4-methyl-5-oxo-[1,3]thiazolo[5,4-b]pyridin-6-yl)methyl]-1H-indol-3-yl]ethyl]-1-methyl-1-phenylurea is CN(C(=O)NCCc1c(C(c2cccc(Br)c2)c2c(O)c3ncsc3n(C)c2=O)[nH]c2ccccc12)c1ccccc1.

What is the InChIKey of 3-[2-[2-[(3-bromophenyl)-(7-hydroxy-4-methyl-5-oxo-[1,3]thiazolo[5,4-b]pyridin-6-yl)methyl]-1H-indol-3-yl]ethyl]-1-methyl-1-phenylurea?

The InChIKey is WWRSXNICAKBFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28BrN5O3S/c1-37(21-11-4-3-5-12-21)32(41)34-16-15-23-22-13-6-7-14-24(22)36-27(23)25(19-9-8-10-20(33)17-19)26-29(39)28-31(42-18-35-28)38(2)30(26)40/h3-14,17-18,25,36,39H,15-16H2,1-2H3,(H,34,41).

What are the key properties of 3-[2-[2-[(3-bromophenyl)-(7-hydroxy-4-methyl-5-oxo-[1,3]thiazolo[5,4-b]pyridin-6-yl)methyl]-1H-indol-3-yl]ethyl]-1-methyl-1-phenylurea?

3-[2-[2-[(3-bromophenyl)-(7-hydroxy-4-methyl-5-oxo-[1,3]thiazolo[5,4-b]pyridin-6-yl)methyl]-1H-indol-3-yl]ethyl]-1-methyl-1-phenylurea has a molecular weight of 642.58 g/mol, XLogP of 6.51, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[(3-bromophenyl)-(7-hydroxy-4-methyl-5-oxo-[1,3]thiazolo[5,4-b]pyridin-6-yl)methyl]-1H-indol-3-yl]ethyl]-1-methyl-1-phenylurea is sourced from PubChem (CID 54694960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).