4-[4-[2-(6-ethoxy-2,3-dihydroindol-1-yl)-2-oxoethyl]phenyl]-2H-phthalazin-1-one

C26H23N3O3 — CID 90299602

IUPAC4-[4-[2-(6-ethoxy-2,3-dihydroindol-1-yl)-2-oxoethyl]phenyl]-2H-phthalazin-1-one
SMILESCCOc1ccc2c(c1)N(C(=O)Cc1ccc(-c3n[nH]c(=O)c4ccccc34)cc1)CC2
InChIInChI=1S/C26H23N3O3/c1-2-32-20-12-11-18-13-14-29(23(18)16-20)24(30)15-17-7-9-19(10-8-17)25-21-5-3-4-6-22(21)26(31)28-27-25/h3-12,16H,2,13-15H2,1H3,(H,28,31)
InChIKeyRGOXMFMTFITUPB-UHFFFAOYSA-N
MW425.49 g/mol
LogP4.12
Rot. Bonds5

About 4-[4-[2-(6-ethoxy-2,3-dihydroindol-1-yl)-2-oxoethyl]phenyl]-2H-phthalazin-1-one

4-[4-[2-(6-ethoxy-2,3-dihydroindol-1-yl)-2-oxoethyl]phenyl]-2H-phthalazin-1-one (PubChem CID 90299602) has the molecular formula C26H23N3O3 and a molecular weight of 425.49 g/mol. Its IUPAC name is 4-[4-[2-(6-ethoxy-2,3-dihydroindol-1-yl)-2-oxoethyl]phenyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[4-[2-(6-ethoxy-2,3-dihydroindol-1-yl)-2-oxoethyl]phenyl]-2H-phthalazin-1-one
PubChem CID90299602
Molecular FormulaC26H23N3O3
Molecular Weight425.49 g/mol
Exact Mass425.17
IUPAC Name4-[4-[2-(6-ethoxy-2,3-dihydroindol-1-yl)-2-oxoethyl]phenyl]-2H-phthalazin-1-one
SMILESCCOc1ccc2c(c1)N(C(=O)Cc1ccc(-c3n[nH]c(=O)c4ccccc34)cc1)CC2
InChIInChI=1S/C26H23N3O3/c1-2-32-20-12-11-18-13-14-29(23(18)16-20)24(30)15-17-7-9-19(10-8-17)25-21-5-3-4-6-22(21)26(31)28-27-25/h3-12,16H,2,13-15H2,1H3,(H,28,31)
InChIKeyRGOXMFMTFITUPB-UHFFFAOYSA-N
XLogP4.12
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(6-ethoxy-2,3-dihydroindol-1-yl)-2-oxoethyl]phenyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[4-[2-(6-ethoxy-2,3-dihydroindol-1-yl)-2-oxoethyl]phenyl]-2H-phthalazin-1-one (CID 90299602) is 4-[4-[2-(6-ethoxy-2,3-dihydroindol-1-yl)-2-oxoethyl]phenyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[4-[2-(6-ethoxy-2,3-dihydroindol-1-yl)-2-oxoethyl]phenyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[4-[2-(6-ethoxy-2,3-dihydroindol-1-yl)-2-oxoethyl]phenyl]-2H-phthalazin-1-one is CCOc1ccc2c(c1)N(C(=O)Cc1ccc(-c3n[nH]c(=O)c4ccccc34)cc1)CC2.
What is the InChIKey of 4-[4-[2-(6-ethoxy-2,3-dihydroindol-1-yl)-2-oxoethyl]phenyl]-2H-phthalazin-1-one?
The InChIKey is RGOXMFMTFITUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O3/c1-2-32-20-12-11-18-13-14-29(23(18)16-20)24(30)15-17-7-9-19(10-8-17)25-21-5-3-4-6-22(21)26(31)28-27-25/h3-12,16H,2,13-15H2,1H3,(H,28,31).
What are the key properties of 4-[4-[2-(6-ethoxy-2,3-dihydroindol-1-yl)-2-oxoethyl]phenyl]-2H-phthalazin-1-one?
4-[4-[2-(6-ethoxy-2,3-dihydroindol-1-yl)-2-oxoethyl]phenyl]-2H-phthalazin-1-one has a molecular weight of 425.49 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(6-ethoxy-2,3-dihydroindol-1-yl)-2-oxoethyl]phenyl]-2H-phthalazin-1-one is sourced from PubChem (CID 90299602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).