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

C28H27FN6O2 — CID 148789385

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

1-[2-(dimethylamino)ethyl]-3-[6-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-indol-2-yl]urea (PubChem CID 148789385) has the molecular formula C28H27FN6O2 and a molecular weight of 498.56 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-3-[6-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-indol-2-yl]urea.

Molecular Properties

• Compound Name: 1-[2-(dimethylamino)ethyl]-3-[6-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-indol-2-yl]urea
• PubChem CID: 148789385
• Molecular Formula: C28H27FN6O2
• Molecular Weight: 498.56 g/mol
• Exact Mass: 498.22
• IUPAC Name: 1-[2-(dimethylamino)ethyl]-3-[6-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-indol-2-yl]urea
• SMILES: CN(C)CCNC(=O)NC1=Nc2cc(-c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)ccc2C1
• InChI: InChI=1S/C28H27FN6O2/c1-35(2)12-11-30-28(37)32-26-16-19-9-8-18(15-24(19)31-26)22-13-17(7-10-23(22)29)14-25-20-5-3-4-6-21(20)27(36)34-33-25/h3-10,13,15H,11-12,14,16H2,1-2H3,(H,34,36)(H2,30,31,32,37)
• InChIKey: OLVZYUJUNHWKEF-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 102.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.56
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[2-(dimethylamino)ethyl]-3-[6-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-indol-2-yl]urea (CID 148789385) is 1-[2-(dimethylamino)ethyl]-3-[6-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-indol-2-yl]urea.

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

The canonical SMILES for 1-[2-(dimethylamino)ethyl]-3-[6-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-indol-2-yl]urea is CN(C)CCNC(=O)NC1=Nc2cc(-c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)ccc2C1.

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

The InChIKey is OLVZYUJUNHWKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN6O2/c1-35(2)12-11-30-28(37)32-26-16-19-9-8-18(15-24(19)31-26)22-13-17(7-10-23(22)29)14-25-20-5-3-4-6-21(20)27(36)34-33-25/h3-10,13,15H,11-12,14,16H2,1-2H3,(H,34,36)(H2,30,31,32,37).

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

1-[2-(dimethylamino)ethyl]-3-[6-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-indol-2-yl]urea has a molecular weight of 498.56 g/mol, XLogP of 3.77, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(dimethylamino)ethyl]-3-[6-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-indol-2-yl]urea is sourced from PubChem (CID 148789385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).