[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 3-ethyl-4-oxophthalazine-1-carboxylate

C27H21N3O4 — CID 4003989

IUPAC[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
SMILESCCn1nc(C(=O)OC(C(=O)c2c[nH]c3ccccc23)c2ccccc2)c2ccccc2c1=O
InChIInChI=1S/C27H21N3O4/c1-2-30-26(32)20-14-7-6-13-19(20)23(29-30)27(33)34-25(17-10-4-3-5-11-17)24(31)21-16-28-22-15-9-8-12-18(21)22/h3-16,25,28H,2H2,1H3
InChIKeyUIHGNJALPXKJRE-UHFFFAOYSA-N
MW451.48 g/mol
LogP4.68
Rot. Bonds6

About [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 3-ethyl-4-oxophthalazine-1-carboxylate

[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 3-ethyl-4-oxophthalazine-1-carboxylate (PubChem CID 4003989) has the molecular formula C27H21N3O4 and a molecular weight of 451.48 g/mol. Its IUPAC name is [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 3-ethyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
PubChem CID4003989
Molecular FormulaC27H21N3O4
Molecular Weight451.48 g/mol
Exact Mass451.15
IUPAC Name[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
SMILESCCn1nc(C(=O)OC(C(=O)c2c[nH]c3ccccc23)c2ccccc2)c2ccccc2c1=O
InChIInChI=1S/C27H21N3O4/c1-2-30-26(32)20-14-7-6-13-19(20)23(29-30)27(33)34-25(17-10-4-3-5-11-17)24(31)21-16-28-22-15-9-8-12-18(21)22/h3-16,25,28H,2H2,1H3
InChIKeyUIHGNJALPXKJRE-UHFFFAOYSA-N
XLogP4.68
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 3-ethyl-4-oxophthalazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-(diethylamino)benzoate
CID 2083622
[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] naphthalene-1-carboxylate
CID 2479594
[(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7954517
[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-(diethylsulfamoyl)benzoate
CID 2557318
[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-formylbenzoate
CID 7966376
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2,3-dimethylbenzoate
CID 4571389
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-chlorobenzoate
CID 16540197
[(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385767
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2-(4-fluorophenyl)acetate
CID 3574939
[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2125094
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 3891968
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 3-methoxy-4-propoxybenzoate
CID 3504563

Frequently Asked Questions

What is the IUPAC name of [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 3-ethyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 3-ethyl-4-oxophthalazine-1-carboxylate (CID 4003989) is [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 3-ethyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 3-ethyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 3-ethyl-4-oxophthalazine-1-carboxylate is CCn1nc(C(=O)OC(C(=O)c2c[nH]c3ccccc23)c2ccccc2)c2ccccc2c1=O.
What is the InChIKey of [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 3-ethyl-4-oxophthalazine-1-carboxylate?
The InChIKey is UIHGNJALPXKJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O4/c1-2-30-26(32)20-14-7-6-13-19(20)23(29-30)27(33)34-25(17-10-4-3-5-11-17)24(31)21-16-28-22-15-9-8-12-18(21)22/h3-16,25,28H,2H2,1H3.
What are the key properties of [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 3-ethyl-4-oxophthalazine-1-carboxylate?
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 3-ethyl-4-oxophthalazine-1-carboxylate has a molecular weight of 451.48 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 3-ethyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 4003989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).