1-ethyl-3-[6-[4-fluoro-2-methoxy-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-indol-2-yl]urea

C27H24FN5O3 — CID 160585947

About 1-ethyl-3-[6-[4-fluoro-2-methoxy-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-indol-2-yl]urea

1-ethyl-3-[6-[4-fluoro-2-methoxy-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-indol-2-yl]urea (PubChem CID 160585947) has the molecular formula C27H24FN5O3 and a molecular weight of 485.52 g/mol. Its IUPAC name is 1-ethyl-3-[6-[4-fluoro-2-methoxy-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-indol-2-yl]urea.

Molecular Properties

• Compound Name: 1-ethyl-3-[6-[4-fluoro-2-methoxy-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-indol-2-yl]urea
• PubChem CID: 160585947
• Molecular Formula: C27H24FN5O3
• Molecular Weight: 485.52 g/mol
• Exact Mass: 485.19
• IUPAC Name: 1-ethyl-3-[6-[4-fluoro-2-methoxy-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-indol-2-yl]urea
• SMILES: CCNC(=O)NC1=Nc2cc(-c3cc(Cc4n[nH]c(=O)c5ccccc45)c(F)cc3OC)ccc2C1
• InChI: InChI=1S/C27H24FN5O3/c1-3-29-27(35)31-25-13-16-9-8-15(11-22(16)30-25)20-10-17(21(28)14-24(20)36-2)12-23-18-6-4-5-7-19(18)26(34)33-32-23/h4-11,14H,3,12-13H2,1-2H3,(H,33,34)(H2,29,30,31,35)
• InChIKey: RCJUHZDAPVLUAW-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 108.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.52
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[6-[4-fluoro-2-methoxy-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-indol-2-yl]urea?

The IUPAC name of 1-ethyl-3-[6-[4-fluoro-2-methoxy-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-indol-2-yl]urea (CID 160585947) is 1-ethyl-3-[6-[4-fluoro-2-methoxy-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-indol-2-yl]urea.

What is the SMILES notation for 1-ethyl-3-[6-[4-fluoro-2-methoxy-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-indol-2-yl]urea?

The canonical SMILES for 1-ethyl-3-[6-[4-fluoro-2-methoxy-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-indol-2-yl]urea is CCNC(=O)NC1=Nc2cc(-c3cc(Cc4n[nH]c(=O)c5ccccc45)c(F)cc3OC)ccc2C1.

What is the InChIKey of 1-ethyl-3-[6-[4-fluoro-2-methoxy-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-indol-2-yl]urea?

The InChIKey is RCJUHZDAPVLUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN5O3/c1-3-29-27(35)31-25-13-16-9-8-15(11-22(16)30-25)20-10-17(21(28)14-24(20)36-2)12-23-18-6-4-5-7-19(18)26(34)33-32-23/h4-11,14H,3,12-13H2,1-2H3,(H,33,34)(H2,29,30,31,35).

What are the key properties of 1-ethyl-3-[6-[4-fluoro-2-methoxy-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-indol-2-yl]urea?

1-ethyl-3-[6-[4-fluoro-2-methoxy-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-indol-2-yl]urea has a molecular weight of 485.52 g/mol, XLogP of 4.23, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[6-[4-fluoro-2-methoxy-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-indol-2-yl]urea is sourced from PubChem (CID 160585947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).