methyl 4-[(3E)-3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(6-methoxy-1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate

C29H25N3O6 — CID 90655042

IUPACmethyl 4-[(3E)-3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(6-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]c3cc(OC)ccc23)cc1
InChIInChI=1S/C29H25N3O6/c1-37-21-9-10-22-19(16-31-23(22)14-21)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+
InChIKeyQTYHCPCXUQFVTG-SHHOIMCASA-N
MW511.53 g/mol
LogP4.02
Rot. Bonds7

About methyl 4-[(3E)-3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(6-methoxy-1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate

methyl 4-[(3E)-3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(6-methoxy-1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate (PubChem CID 90655042) 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-(6-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-(6-methoxy-1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate
PubChem CID90655042
Molecular FormulaC29H25N3O6
Molecular Weight511.53 g/mol
Exact Mass511.17
IUPAC Namemethyl 4-[(3E)-3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(6-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]c3cc(OC)ccc23)cc1
InChIInChI=1S/C29H25N3O6/c1-37-21-9-10-22-19(16-31-23(22)14-21)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+
InChIKeyQTYHCPCXUQFVTG-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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Related Compounds

CID 90467622
CID 90467622
CID 5329136
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CID 5329141
CID 5329141
CID 5329143
CID 5329143
CID 5329144
CID 5329144
CID 5329145
CID 5329145
CID 71450757
CID 71450757
CID 507967
CID 507967
CID 507980
CID 507980
CID 117822706
CID 117822706
CID 122600573
CID 122600573
CID 944731
CID 944731

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3E)-3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(6-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-(6-methoxy-1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate (CID 90655042) is methyl 4-[(3E)-3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(6-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-(6-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-(6-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]c3cc(OC)ccc23)cc1.
What is the InChIKey of methyl 4-[(3E)-3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(6-methoxy-1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate?
The InChIKey is QTYHCPCXUQFVTG-SHHOIMCASA-N. The full InChI is InChI=1S/C29H25N3O6/c1-37-21-9-10-22-19(16-31-23(22)14-21)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-(6-methoxy-1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate?
methyl 4-[(3E)-3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(6-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-(6-methoxy-1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate is sourced from PubChem (CID 90655042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).