2,2-difluoroethyl N-[6-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-indol-2-yl]carbamate

C26H19F3N4O3 — CID 159279664

About 2,2-difluoroethyl N-[6-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-indol-2-yl]carbamate

2,2-difluoroethyl N-[6-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-indol-2-yl]carbamate (PubChem CID 159279664) has the molecular formula C26H19F3N4O3 and a molecular weight of 492.46 g/mol. Its IUPAC name is 2,2-difluoroethyl N-[6-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-indol-2-yl]carbamate.

Molecular Properties

• Compound Name: 2,2-difluoroethyl N-[6-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-indol-2-yl]carbamate
• PubChem CID: 159279664
• Molecular Formula: C26H19F3N4O3
• Molecular Weight: 492.46 g/mol
• Exact Mass: 492.14
• IUPAC Name: 2,2-difluoroethyl N-[6-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-indol-2-yl]carbamate
• SMILES: O=C(NC1=Nc2cc(-c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)ccc2C1)OCC(F)F
• InChI: InChI=1S/C26H19F3N4O3/c27-20-8-5-14(10-22-17-3-1-2-4-18(17)25(34)33-32-22)9-19(20)15-6-7-16-12-24(30-21(16)11-15)31-26(35)36-13-23(28)29/h1-9,11,23H,10,12-13H2,(H,33,34)(H,30,31,35)
• InChIKey: KYTHBVYNJFYRLM-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 96.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.46
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoroethyl N-[6-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-indol-2-yl]carbamate?

The IUPAC name of 2,2-difluoroethyl N-[6-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-indol-2-yl]carbamate (CID 159279664) is 2,2-difluoroethyl N-[6-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-indol-2-yl]carbamate.

What is the SMILES notation for 2,2-difluoroethyl N-[6-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-indol-2-yl]carbamate?

The canonical SMILES for 2,2-difluoroethyl N-[6-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-indol-2-yl]carbamate is O=C(NC1=Nc2cc(-c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)ccc2C1)OCC(F)F.

What is the InChIKey of 2,2-difluoroethyl N-[6-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-indol-2-yl]carbamate?

The InChIKey is KYTHBVYNJFYRLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N4O3/c27-20-8-5-14(10-22-17-3-1-2-4-18(17)25(34)33-32-22)9-19(20)15-6-7-16-12-24(30-21(16)11-15)31-26(35)36-13-23(28)29/h1-9,11,23H,10,12-13H2,(H,33,34)(H,30,31,35).

What are the key properties of 2,2-difluoroethyl N-[6-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-indol-2-yl]carbamate?

2,2-difluoroethyl N-[6-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-indol-2-yl]carbamate has a molecular weight of 492.46 g/mol, XLogP of 4.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-difluoroethyl N-[6-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-indol-2-yl]carbamate is sourced from PubChem (CID 159279664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).