methyl 5-[(3Z)-5-amino-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]pent-4-ynoate

C20H19N3O4 — CID 20667780

IUPACmethyl 5-[(3Z)-5-amino-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]pent-4-ynoate
SMILESCOC(=O)CCC#Cc1c(N)ccc2c1/C(=C/c1[nH]ccc1OC)C(=O)N2
InChIInChI=1S/C20H19N3O4/c1-26-17-9-10-22-16(17)11-13-19-12(5-3-4-6-18(24)27-2)14(21)7-8-15(19)23-20(13)25/h7-11,22H,4,6,21H2,1-2H3,(H,23,25)/b13-11-
InChIKeyZBQOOLXWWMYAOT-QBFSEMIESA-N
MW365.39 g/mol
LogP2.40
Rot. Bonds4

About methyl 5-[(3Z)-5-amino-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]pent-4-ynoate

methyl 5-[(3Z)-5-amino-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]pent-4-ynoate (PubChem CID 20667780) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is methyl 5-[(3Z)-5-amino-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]pent-4-ynoate.

Molecular Properties

Compound Namemethyl 5-[(3Z)-5-amino-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]pent-4-ynoate
PubChem CID20667780
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Namemethyl 5-[(3Z)-5-amino-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]pent-4-ynoate
SMILESCOC(=O)CCC#Cc1c(N)ccc2c1/C(=C/c1[nH]ccc1OC)C(=O)N2
InChIInChI=1S/C20H19N3O4/c1-26-17-9-10-22-16(17)11-13-19-12(5-3-4-6-18(24)27-2)14(21)7-8-15(19)23-20(13)25/h7-11,22H,4,6,21H2,1-2H3,(H,23,25)/b13-11-
InChIKeyZBQOOLXWWMYAOT-QBFSEMIESA-N
XLogP2.40
TPSA106.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3Z)-5-amino-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]pent-4-ynoate?
The IUPAC name of methyl 5-[(3Z)-5-amino-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]pent-4-ynoate (CID 20667780) is methyl 5-[(3Z)-5-amino-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]pent-4-ynoate.
What is the SMILES notation for methyl 5-[(3Z)-5-amino-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]pent-4-ynoate?
The canonical SMILES for methyl 5-[(3Z)-5-amino-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]pent-4-ynoate is COC(=O)CCC#Cc1c(N)ccc2c1/C(=C/c1[nH]ccc1OC)C(=O)N2.
What is the InChIKey of methyl 5-[(3Z)-5-amino-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]pent-4-ynoate?
The InChIKey is ZBQOOLXWWMYAOT-QBFSEMIESA-N. The full InChI is InChI=1S/C20H19N3O4/c1-26-17-9-10-22-16(17)11-13-19-12(5-3-4-6-18(24)27-2)14(21)7-8-15(19)23-20(13)25/h7-11,22H,4,6,21H2,1-2H3,(H,23,25)/b13-11-.
What are the key properties of methyl 5-[(3Z)-5-amino-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]pent-4-ynoate?
methyl 5-[(3Z)-5-amino-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]pent-4-ynoate has a molecular weight of 365.39 g/mol, XLogP of 2.40, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3Z)-5-amino-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]pent-4-ynoate is sourced from PubChem (CID 20667780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).