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

C30H28N4O4 — CID 118556549

IUPAC4-[4-[2-[6-(4-hydroxypiperidine-1-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)N1CCC(O)CC1
InChIInChI=1S/C30H28N4O4/c35-23-12-14-33(15-13-23)30(38)22-10-9-20-11-16-34(26(20)18-22)27(36)17-19-5-7-21(8-6-19)28-24-3-1-2-4-25(24)29(37)32-31-28/h1-10,18,23,35H,11-17H2,(H,32,37)
InChIKeyRPXNKVKGSWOSNH-UHFFFAOYSA-N
MW508.58 g/mol
LogP3.32
Rot. Bonds4

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

4-[4-[2-[6-(4-hydroxypiperidine-1-carbonyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]phenyl]-2H-phthalazin-1-one (PubChem CID 118556549) has the molecular formula C30H28N4O4 and a molecular weight of 508.58 g/mol. Its IUPAC name is 4-[4-[2-[6-(4-hydroxypiperidine-1-carbonyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]phenyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[4-[2-[6-(4-hydroxypiperidine-1-carbonyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]phenyl]-2H-phthalazin-1-one
PubChem CID118556549
Molecular FormulaC30H28N4O4
Molecular Weight508.58 g/mol
Exact Mass508.21
IUPAC Name4-[4-[2-[6-(4-hydroxypiperidine-1-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)N1CCC(O)CC1
InChIInChI=1S/C30H28N4O4/c35-23-12-14-33(15-13-23)30(38)22-10-9-20-11-16-34(26(20)18-22)27(36)17-19-5-7-21(8-6-19)28-24-3-1-2-4-25(24)29(37)32-31-28/h1-10,18,23,35H,11-17H2,(H,32,37)
InChIKeyRPXNKVKGSWOSNH-UHFFFAOYSA-N
XLogP3.32
TPSA106.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.58
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

9-Phenyl-8-(4-(pyrrolidin-1-ylmethyl)phenyl)-8,9-dihydro-2H-pyrido[4,3,2-de]phthalazin-3(7H)-one
CID 136186312
4-{4-[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]phenyl}phthalazin-1(2H)-one
CID 118556629
N-[(E)-benzalamino]-4-[(2-ketobenzo[cd]indol-1-yl)methyl]benzamide
CID 6904000
4-[4-(2-oxo-1-phenylpyrrolidin-3-yl)phenyl]-2H-phthalazin-1-one
CID 139531331
US9926282, Example 296
CID 145995391
N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide
CID 6902764
N-[(1-methylpiperidin-4-ylidene)amino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide
CID 4199960
4-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-fluorophenyl]-2H-phthalazin-1-one
CID 90299299
4-[4-[2-oxo-2-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethyl]phenyl]-2H-phthalazin-1-one
CID 118556493
4-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]phenyl]-2H-phthalazin-1-one
CID 118556511
2-[4-[12-(4-Fluorophenyl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]phenyl]pyrrolidine-1-carboxylic acid
CID 136626535
4-[[4-fluoro-3-[2-(2-hydroxyethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]phenyl]methyl]-2H-phthalazin-1-one
CID 144327085

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[6-(4-hydroxypiperidine-1-carbonyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]phenyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[4-[2-[6-(4-hydroxypiperidine-1-carbonyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]phenyl]-2H-phthalazin-1-one (CID 118556549) is 4-[4-[2-[6-(4-hydroxypiperidine-1-carbonyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]phenyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[4-[2-[6-(4-hydroxypiperidine-1-carbonyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]phenyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[4-[2-[6-(4-hydroxypiperidine-1-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)N1CCC(O)CC1.
What is the InChIKey of 4-[4-[2-[6-(4-hydroxypiperidine-1-carbonyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]phenyl]-2H-phthalazin-1-one?
The InChIKey is RPXNKVKGSWOSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O4/c35-23-12-14-33(15-13-23)30(38)22-10-9-20-11-16-34(26(20)18-22)27(36)17-19-5-7-21(8-6-19)28-24-3-1-2-4-25(24)29(37)32-31-28/h1-10,18,23,35H,11-17H2,(H,32,37).
What are the key properties of 4-[4-[2-[6-(4-hydroxypiperidine-1-carbonyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]phenyl]-2H-phthalazin-1-one?
4-[4-[2-[6-(4-hydroxypiperidine-1-carbonyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]phenyl]-2H-phthalazin-1-one has a molecular weight of 508.58 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[6-(4-hydroxypiperidine-1-carbonyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]phenyl]-2H-phthalazin-1-one is sourced from PubChem (CID 118556549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).