4-[(3E)-3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]-N,N-dimethylbenzamide

C29H26N4O4 — CID 90035832

IUPAC4-[(3E)-3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(C2/C(=C(\O)c3cccnc3)C(=O)C(=O)N2CCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C29H26N4O4/c1-32(2)28(36)19-11-9-18(10-12-19)25-24(26(34)21-6-5-14-30-16-21)27(35)29(37)33(25)15-13-20-17-31-23-8-4-3-7-22(20)23/h3-12,14,16-17,25,31,34H,13,15H2,1-2H3/b26-24+
InChIKeyOGZZXLQOQCKREC-SHHOIMCASA-N
MW494.55 g/mol
LogP3.93
Rot. Bonds6

About 4-[(3E)-3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]-N,N-dimethylbenzamide

4-[(3E)-3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]-N,N-dimethylbenzamide (PubChem CID 90035832) has the molecular formula C29H26N4O4 and a molecular weight of 494.55 g/mol. Its IUPAC name is 4-[(3E)-3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[(3E)-3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]-N,N-dimethylbenzamide
PubChem CID90035832
Molecular FormulaC29H26N4O4
Molecular Weight494.55 g/mol
Exact Mass494.20
IUPAC Name4-[(3E)-3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(C2/C(=C(\O)c3cccnc3)C(=O)C(=O)N2CCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C29H26N4O4/c1-32(2)28(36)19-11-9-18(10-12-19)25-24(26(34)21-6-5-14-30-16-21)27(35)29(37)33(25)15-13-20-17-31-23-8-4-3-7-22(20)23/h3-12,14,16-17,25,31,34H,13,15H2,1-2H3/b26-24+
InChIKeyOGZZXLQOQCKREC-SHHOIMCASA-N
XLogP3.93
TPSA106.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3E)-3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[(3E)-3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]-N,N-dimethylbenzamide (CID 90035832) is 4-[(3E)-3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[(3E)-3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[(3E)-3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(C2/C(=C(\O)c3cccnc3)C(=O)C(=O)N2CCc2c[nH]c3ccccc23)cc1.
What is the InChIKey of 4-[(3E)-3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]-N,N-dimethylbenzamide?
The InChIKey is OGZZXLQOQCKREC-SHHOIMCASA-N. The full InChI is InChI=1S/C29H26N4O4/c1-32(2)28(36)19-11-9-18(10-12-19)25-24(26(34)21-6-5-14-30-16-21)27(35)29(37)33(25)15-13-20-17-31-23-8-4-3-7-22(20)23/h3-12,14,16-17,25,31,34H,13,15H2,1-2H3/b26-24+.
What are the key properties of 4-[(3E)-3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]-N,N-dimethylbenzamide?
4-[(3E)-3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]-N,N-dimethylbenzamide has a molecular weight of 494.55 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E)-3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 90035832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).