5-amino-3-[(5-methoxy-1H-indol-3-yl)methylidene]-1H-indol-2-one

C18H15N3O2 — CID 54071519

IUPAC5-amino-3-[(5-methoxy-1H-indol-3-yl)methylidene]-1H-indol-2-one
SMILESCOc1ccc2[nH]cc(C=C3C(=O)Nc4ccc(N)cc43)c2c1
InChIInChI=1S/C18H15N3O2/c1-23-12-3-5-16-13(8-12)10(9-20-16)6-15-14-7-11(19)2-4-17(14)21-18(15)22/h2-9,20H,19H2,1H3,(H,21,22)
InChIKeyMGTYCXHDXFUEKZ-UHFFFAOYSA-N
MW305.34 g/mol
LogP3.25
Rot. Bonds2

About 5-amino-3-[(5-methoxy-1H-indol-3-yl)methylidene]-1H-indol-2-one

5-amino-3-[(5-methoxy-1H-indol-3-yl)methylidene]-1H-indol-2-one (PubChem CID 54071519) has the molecular formula C18H15N3O2 and a molecular weight of 305.34 g/mol. Its IUPAC name is 5-amino-3-[(5-methoxy-1H-indol-3-yl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name5-amino-3-[(5-methoxy-1H-indol-3-yl)methylidene]-1H-indol-2-one
PubChem CID54071519
Molecular FormulaC18H15N3O2
Molecular Weight305.34 g/mol
Exact Mass305.12
IUPAC Name5-amino-3-[(5-methoxy-1H-indol-3-yl)methylidene]-1H-indol-2-one
SMILESCOc1ccc2[nH]cc(C=C3C(=O)Nc4ccc(N)cc43)c2c1
InChIInChI=1S/C18H15N3O2/c1-23-12-3-5-16-13(8-12)10(9-20-16)6-15-14-7-11(19)2-4-17(14)21-18(15)22/h2-9,20H,19H2,1H3,(H,21,22)
InChIKeyMGTYCXHDXFUEKZ-UHFFFAOYSA-N
XLogP3.25
TPSA80.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_L(4)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(5-methoxy-1H-indol-3-yl)methylidene]-1H-indol-2-one?
The IUPAC name of 5-amino-3-[(5-methoxy-1H-indol-3-yl)methylidene]-1H-indol-2-one (CID 54071519) is 5-amino-3-[(5-methoxy-1H-indol-3-yl)methylidene]-1H-indol-2-one.
What is the SMILES notation for 5-amino-3-[(5-methoxy-1H-indol-3-yl)methylidene]-1H-indol-2-one?
The canonical SMILES for 5-amino-3-[(5-methoxy-1H-indol-3-yl)methylidene]-1H-indol-2-one is COc1ccc2[nH]cc(C=C3C(=O)Nc4ccc(N)cc43)c2c1.
What is the InChIKey of 5-amino-3-[(5-methoxy-1H-indol-3-yl)methylidene]-1H-indol-2-one?
The InChIKey is MGTYCXHDXFUEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O2/c1-23-12-3-5-16-13(8-12)10(9-20-16)6-15-14-7-11(19)2-4-17(14)21-18(15)22/h2-9,20H,19H2,1H3,(H,21,22).
What are the key properties of 5-amino-3-[(5-methoxy-1H-indol-3-yl)methylidene]-1H-indol-2-one?
5-amino-3-[(5-methoxy-1H-indol-3-yl)methylidene]-1H-indol-2-one has a molecular weight of 305.34 g/mol, XLogP of 3.25, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[(5-methoxy-1H-indol-3-yl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 54071519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).