[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate

C30H26N2O5 — CID 3891968

IUPAC[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
SMILESCC(C)CC(C(=O)OC(C(=O)c1c[nH]c2ccccc12)c1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C30H26N2O5/c1-18(2)16-25(32-28(34)21-13-6-7-14-22(21)29(32)35)30(36)37-27(19-10-4-3-5-11-19)26(33)23-17-31-24-15-9-8-12-20(23)24/h3-15,17-18,25,27,31H,16H2,1-2H3
InChIKeyLEYXLFCYKBJBPQ-UHFFFAOYSA-N
MW494.55 g/mol
LogP5.35
Rot. Bonds8

About [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate

[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate (PubChem CID 3891968) has the molecular formula C30H26N2O5 and a molecular weight of 494.55 g/mol. Its IUPAC name is [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate.

Molecular Properties

Compound Name[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
PubChem CID3891968
Molecular FormulaC30H26N2O5
Molecular Weight494.55 g/mol
Exact Mass494.18
IUPAC Name[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
SMILESCC(C)CC(C(=O)OC(C(=O)c1c[nH]c2ccccc12)c1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C30H26N2O5/c1-18(2)16-25(32-28(34)21-13-6-7-14-22(21)29(32)35)30(36)37-27(19-10-4-3-5-11-19)26(33)23-17-31-24-15-9-8-12-20(23)24/h3-15,17-18,25,27,31H,16H2,1-2H3
InChIKeyLEYXLFCYKBJBPQ-UHFFFAOYSA-N
XLogP5.35
TPSA96.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.55
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate
CID 3908081
trans-[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 8019706
[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] naphthalene-1-carboxylate
CID 2479594
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2-(4-fluorophenyl)acetate
CID 3574939
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
CID 4003989
[(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-(1,3-dioxoisoindol-2-yl)-3-(1H-indol-3-yl)propanamide
CID 69397355
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-chlorobenzoate
CID 16540197
[(1S)-2-oxo-1,2-diphenylethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926233
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] adamantane-1-carboxylate
CID 3911430
[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2125094

Frequently Asked Questions

What is the IUPAC name of [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
The IUPAC name of [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate (CID 3891968) is [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate.
What is the SMILES notation for [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
The canonical SMILES for [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate is CC(C)CC(C(=O)OC(C(=O)c1c[nH]c2ccccc12)c1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
The InChIKey is LEYXLFCYKBJBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O5/c1-18(2)16-25(32-28(34)21-13-6-7-14-22(21)29(32)35)30(36)37-27(19-10-4-3-5-11-19)26(33)23-17-31-24-15-9-8-12-20(23)24/h3-15,17-18,25,27,31H,16H2,1-2H3.
What are the key properties of [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate has a molecular weight of 494.55 g/mol, XLogP of 5.35, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate is sourced from PubChem (CID 3891968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).