methyl N-[6-[4-fluoro-3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-indol-2-yl]carbamate

C25H19FN4O3 — CID 159542896

About methyl N-[6-[4-fluoro-3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-indol-2-yl]carbamate

methyl N-[6-[4-fluoro-3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-indol-2-yl]carbamate (PubChem CID 159542896) has the molecular formula C25H19FN4O3 and a molecular weight of 442.45 g/mol. Its IUPAC name is methyl N-[6-[4-fluoro-3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-indol-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[6-[4-fluoro-3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-indol-2-yl]carbamate
• PubChem CID: 159542896
• Molecular Formula: C25H19FN4O3
• Molecular Weight: 442.45 g/mol
• Exact Mass: 442.14
• IUPAC Name: methyl N-[6-[4-fluoro-3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-indol-2-yl]carbamate
• SMILES: COC(=O)NC1=Nc2cc(-c3ccc(F)c(Cc4n[nH]c(=O)c5ccccc45)c3)ccc2C1
• InChI: InChI=1S/C25H19FN4O3/c1-33-25(32)28-23-13-16-7-6-15(11-21(16)27-23)14-8-9-20(26)17(10-14)12-22-18-4-2-3-5-19(18)24(31)30-29-22/h2-11H,12-13H2,1H3,(H,30,31)(H,27,28,32)
• InChIKey: MELAHKYRXCRHQG-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 96.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.45
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of methyl N-[6-[4-fluoro-3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-indol-2-yl]carbamate (CID 159542896) is methyl N-[6-[4-fluoro-3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-indol-2-yl]carbamate.

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

The canonical SMILES for methyl N-[6-[4-fluoro-3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-indol-2-yl]carbamate is COC(=O)NC1=Nc2cc(-c3ccc(F)c(Cc4n[nH]c(=O)c5ccccc45)c3)ccc2C1.

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

The InChIKey is MELAHKYRXCRHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN4O3/c1-33-25(32)28-23-13-16-7-6-15(11-21(16)27-23)14-8-9-20(26)17(10-14)12-22-18-4-2-3-5-19(18)24(31)30-29-22/h2-11H,12-13H2,1H3,(H,30,31)(H,27,28,32).

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

methyl N-[6-[4-fluoro-3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-indol-2-yl]carbamate has a molecular weight of 442.45 g/mol, XLogP of 4.26, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[6-[4-fluoro-3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-indol-2-yl]carbamate is sourced from PubChem (CID 159542896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).