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

C29H25N3O6 — CID 90036055

IUPACmethyl 4-[(3E)-3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2/C(=C(\O)c3cccnc3)C(=O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)cc1
InChIInChI=1S/C29H25N3O6/c1-37-21-9-10-23-22(14-21)19(16-31-23)11-13-32-25(17-5-7-18(8-6-17)29(36)38-2)24(27(34)28(32)35)26(33)20-4-3-12-30-15-20/h3-10,12,14-16,25,31,33H,11,13H2,1-2H3/b26-24+
InChIKeyBHQHZGOFNMNTTN-SHHOIMCASA-N
MW511.53 g/mol
LogP4.02
Rot. Bonds7

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

methyl 4-[(3E)-3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate (PubChem CID 90036055) has the molecular formula C29H25N3O6 and a molecular weight of 511.53 g/mol. Its IUPAC name is methyl 4-[(3E)-3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3E)-3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate
PubChem CID90036055
Molecular FormulaC29H25N3O6
Molecular Weight511.53 g/mol
Exact Mass511.17
IUPAC Namemethyl 4-[(3E)-3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2/C(=C(\O)c3cccnc3)C(=O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)cc1
InChIInChI=1S/C29H25N3O6/c1-37-21-9-10-23-22(14-21)19(16-31-23)11-13-32-25(17-5-7-18(8-6-17)29(36)38-2)24(27(34)28(32)35)26(33)20-4-3-12-30-15-20/h3-10,12,14-16,25,31,33H,11,13H2,1-2H3/b26-24+
InChIKeyBHQHZGOFNMNTTN-SHHOIMCASA-N
XLogP4.02
TPSA121.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.53
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 methyl 4-[(3E)-3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate?
The IUPAC name of methyl 4-[(3E)-3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate (CID 90036055) is methyl 4-[(3E)-3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[(3E)-3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate?
The canonical SMILES for methyl 4-[(3E)-3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate is COC(=O)c1ccc(C2/C(=C(\O)c3cccnc3)C(=O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)cc1.
What is the InChIKey of methyl 4-[(3E)-3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate?
The InChIKey is BHQHZGOFNMNTTN-SHHOIMCASA-N. The full InChI is InChI=1S/C29H25N3O6/c1-37-21-9-10-23-22(14-21)19(16-31-23)11-13-32-25(17-5-7-18(8-6-17)29(36)38-2)24(27(34)28(32)35)26(33)20-4-3-12-30-15-20/h3-10,12,14-16,25,31,33H,11,13H2,1-2H3/b26-24+.
What are the key properties of methyl 4-[(3E)-3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate?
methyl 4-[(3E)-3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate has a molecular weight of 511.53 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3E)-3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate is sourced from PubChem (CID 90036055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).