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

C29H26N4O4 — CID 118556562

IUPAC4-[4-[2-[6-(morpholine-4-carbonyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]phenyl]-2H-phthalazin-1-one
SMILESO=C(c1ccc2c(c1)N(C(=O)Cc1ccc(-c3n[nH]c(=O)c4ccccc34)cc1)CC2)N1CCOCC1
InChIInChI=1S/C29H26N4O4/c34-26(33-12-11-20-9-10-22(18-25(20)33)29(36)32-13-15-37-16-14-32)17-19-5-7-21(8-6-19)27-23-3-1-2-4-24(23)28(35)31-30-27/h1-10,18H,11-17H2,(H,31,35)
InChIKeyBJUFNEGBKLXVIZ-UHFFFAOYSA-N
MW494.55 g/mol
LogP3.19
Rot. Bonds4

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

4-[4-[2-[6-(morpholine-4-carbonyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]phenyl]-2H-phthalazin-1-one (PubChem CID 118556562) has the molecular formula C29H26N4O4 and a molecular weight of 494.55 g/mol. Its IUPAC name is 4-[4-[2-[6-(morpholine-4-carbonyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]phenyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[4-[2-[6-(morpholine-4-carbonyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]phenyl]-2H-phthalazin-1-one
PubChem CID118556562
Molecular FormulaC29H26N4O4
Molecular Weight494.55 g/mol
Exact Mass494.20
IUPAC Name4-[4-[2-[6-(morpholine-4-carbonyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]phenyl]-2H-phthalazin-1-one
SMILESO=C(c1ccc2c(c1)N(C(=O)Cc1ccc(-c3n[nH]c(=O)c4ccccc34)cc1)CC2)N1CCOCC1
InChIInChI=1S/C29H26N4O4/c34-26(33-12-11-20-9-10-22(18-25(20)33)29(36)32-13-15-37-16-14-32)17-19-5-7-21(8-6-19)27-23-3-1-2-4-24(23)28(35)31-30-27/h1-10,18H,11-17H2,(H,31,35)
InChIKeyBJUFNEGBKLXVIZ-UHFFFAOYSA-N
XLogP3.19
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[6-(morpholine-4-carbonyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]phenyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[4-[2-[6-(morpholine-4-carbonyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]phenyl]-2H-phthalazin-1-one (CID 118556562) is 4-[4-[2-[6-(morpholine-4-carbonyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]phenyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[4-[2-[6-(morpholine-4-carbonyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]phenyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[4-[2-[6-(morpholine-4-carbonyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]phenyl]-2H-phthalazin-1-one is O=C(c1ccc2c(c1)N(C(=O)Cc1ccc(-c3n[nH]c(=O)c4ccccc34)cc1)CC2)N1CCOCC1.
What is the InChIKey of 4-[4-[2-[6-(morpholine-4-carbonyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]phenyl]-2H-phthalazin-1-one?
The InChIKey is BJUFNEGBKLXVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O4/c34-26(33-12-11-20-9-10-22(18-25(20)33)29(36)32-13-15-37-16-14-32)17-19-5-7-21(8-6-19)27-23-3-1-2-4-24(23)28(35)31-30-27/h1-10,18H,11-17H2,(H,31,35).
What are the key properties of 4-[4-[2-[6-(morpholine-4-carbonyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]phenyl]-2H-phthalazin-1-one?
4-[4-[2-[6-(morpholine-4-carbonyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]phenyl]-2H-phthalazin-1-one has a molecular weight of 494.55 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[6-(morpholine-4-carbonyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]phenyl]-2H-phthalazin-1-one is sourced from PubChem (CID 118556562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).