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

C29H25N3O5 — CID 90036087

IUPACethyl 4-[(3E)-3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate
SMILESCCOC(=O)c1ccc(C2/C(=C(\O)c3cccnc3)C(=O)C(=O)N2CCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C29H25N3O5/c1-2-37-29(36)19-11-9-18(10-12-19)25-24(26(33)21-6-5-14-30-16-21)27(34)28(35)32(25)15-13-20-17-31-23-8-4-3-7-22(20)23/h3-12,14,16-17,25,31,33H,2,13,15H2,1H3/b26-24+
InChIKeyOBZLWDGOOIXLMX-SHHOIMCASA-N
MW495.54 g/mol
LogP4.40
Rot. Bonds7

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

ethyl 4-[(3E)-3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate (PubChem CID 90036087) has the molecular formula C29H25N3O5 and a molecular weight of 495.54 g/mol. Its IUPAC name is ethyl 4-[(3E)-3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(3E)-3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate
PubChem CID90036087
Molecular FormulaC29H25N3O5
Molecular Weight495.54 g/mol
Exact Mass495.18
IUPAC Nameethyl 4-[(3E)-3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate
SMILESCCOC(=O)c1ccc(C2/C(=C(\O)c3cccnc3)C(=O)C(=O)N2CCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C29H25N3O5/c1-2-37-29(36)19-11-9-18(10-12-19)25-24(26(33)21-6-5-14-30-16-21)27(34)28(35)32(25)15-13-20-17-31-23-8-4-3-7-22(20)23/h3-12,14,16-17,25,31,33H,2,13,15H2,1H3/b26-24+
InChIKeyOBZLWDGOOIXLMX-SHHOIMCASA-N
XLogP4.40
TPSA112.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.54
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 ethyl 4-[(3E)-3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate?
The IUPAC name of ethyl 4-[(3E)-3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate (CID 90036087) is ethyl 4-[(3E)-3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[(3E)-3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate?
The canonical SMILES for ethyl 4-[(3E)-3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate is CCOC(=O)c1ccc(C2/C(=C(\O)c3cccnc3)C(=O)C(=O)N2CCc2c[nH]c3ccccc23)cc1.
What is the InChIKey of ethyl 4-[(3E)-3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate?
The InChIKey is OBZLWDGOOIXLMX-SHHOIMCASA-N. The full InChI is InChI=1S/C29H25N3O5/c1-2-37-29(36)19-11-9-18(10-12-19)25-24(26(33)21-6-5-14-30-16-21)27(34)28(35)32(25)15-13-20-17-31-23-8-4-3-7-22(20)23/h3-12,14,16-17,25,31,33H,2,13,15H2,1H3/b26-24+.
What are the key properties of ethyl 4-[(3E)-3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate?
ethyl 4-[(3E)-3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate has a molecular weight of 495.54 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3E)-3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate is sourced from PubChem (CID 90036087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).