1-ethyl-3-[6-[2-fluoro-5-[(7-methyl-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-indol-2-yl]urea

C27H24FN5O2 — CID 158872406

About 1-ethyl-3-[6-[2-fluoro-5-[(7-methyl-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-indol-2-yl]urea

1-ethyl-3-[6-[2-fluoro-5-[(7-methyl-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-indol-2-yl]urea (PubChem CID 158872406) has the molecular formula C27H24FN5O2 and a molecular weight of 469.52 g/mol. Its IUPAC name is 1-ethyl-3-[6-[2-fluoro-5-[(7-methyl-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-indol-2-yl]urea.

Molecular Properties

• Compound Name: 1-ethyl-3-[6-[2-fluoro-5-[(7-methyl-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-indol-2-yl]urea
• PubChem CID: 158872406
• Molecular Formula: C27H24FN5O2
• Molecular Weight: 469.52 g/mol
• Exact Mass: 469.19
• IUPAC Name: 1-ethyl-3-[6-[2-fluoro-5-[(7-methyl-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-indol-2-yl]urea
• SMILES: CCNC(=O)NC1=Nc2cc(-c3cc(Cc4n[nH]c(=O)c5ccc(C)cc45)ccc3F)ccc2C1
• InChI: InChI=1S/C27H24FN5O2/c1-3-29-27(35)31-25-14-18-7-6-17(13-23(18)30-25)20-11-16(5-9-22(20)28)12-24-21-10-15(2)4-8-19(21)26(34)33-32-24/h4-11,13H,3,12,14H2,1-2H3,(H,33,34)(H2,29,30,31,35)
• InChIKey: JBZWSQGUBKANRG-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 99.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.52
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[6-[2-fluoro-5-[(7-methyl-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-indol-2-yl]urea?

The IUPAC name of 1-ethyl-3-[6-[2-fluoro-5-[(7-methyl-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-indol-2-yl]urea (CID 158872406) is 1-ethyl-3-[6-[2-fluoro-5-[(7-methyl-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-indol-2-yl]urea.

What is the SMILES notation for 1-ethyl-3-[6-[2-fluoro-5-[(7-methyl-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-indol-2-yl]urea?

The canonical SMILES for 1-ethyl-3-[6-[2-fluoro-5-[(7-methyl-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-indol-2-yl]urea is CCNC(=O)NC1=Nc2cc(-c3cc(Cc4n[nH]c(=O)c5ccc(C)cc45)ccc3F)ccc2C1.

What is the InChIKey of 1-ethyl-3-[6-[2-fluoro-5-[(7-methyl-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-indol-2-yl]urea?

The InChIKey is JBZWSQGUBKANRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN5O2/c1-3-29-27(35)31-25-14-18-7-6-17(13-23(18)30-25)20-11-16(5-9-22(20)28)12-24-21-10-15(2)4-8-19(21)26(34)33-32-24/h4-11,13H,3,12,14H2,1-2H3,(H,33,34)(H2,29,30,31,35).

What are the key properties of 1-ethyl-3-[6-[2-fluoro-5-[(7-methyl-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-indol-2-yl]urea?

1-ethyl-3-[6-[2-fluoro-5-[(7-methyl-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-indol-2-yl]urea has a molecular weight of 469.52 g/mol, XLogP of 4.53, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[6-[2-fluoro-5-[(7-methyl-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-indol-2-yl]urea is sourced from PubChem (CID 158872406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).