1-[(3Z)-3-[(2-iodophenyl)methylidene]-2-methoxy-2H-indol-1-yl]ethanone

C18H16INO2 — CID 5387218

IUPAC1-[(3Z)-3-[(2-iodophenyl)methylidene]-2-methoxy-2H-indol-1-yl]ethanone
SMILESCOC1/C(=C\c2ccccc2I)c2ccccc2N1C(C)=O
InChIInChI=1S/C18H16INO2/c1-12(21)20-17-10-6-4-8-14(17)15(18(20)22-2)11-13-7-3-5-9-16(13)19/h3-11,18H,1-2H3/b15-11-
InChIKeyKGZQQBDHAFJPST-PTNGSMBKSA-N
MW405.24 g/mol
LogP4.17
Rot. Bonds2

About 1-[(3Z)-3-[(2-iodophenyl)methylidene]-2-methoxy-2H-indol-1-yl]ethanone

1-[(3Z)-3-[(2-iodophenyl)methylidene]-2-methoxy-2H-indol-1-yl]ethanone (PubChem CID 5387218) has the molecular formula C18H16INO2 and a molecular weight of 405.24 g/mol. Its IUPAC name is 1-[(3Z)-3-[(2-iodophenyl)methylidene]-2-methoxy-2H-indol-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3Z)-3-[(2-iodophenyl)methylidene]-2-methoxy-2H-indol-1-yl]ethanone
PubChem CID5387218
Molecular FormulaC18H16INO2
Molecular Weight405.24 g/mol
Exact Mass405.02
IUPAC Name1-[(3Z)-3-[(2-iodophenyl)methylidene]-2-methoxy-2H-indol-1-yl]ethanone
SMILESCOC1/C(=C\c2ccccc2I)c2ccccc2N1C(C)=O
InChIInChI=1S/C18H16INO2/c1-12(21)20-17-10-6-4-8-14(17)15(18(20)22-2)11-13-7-3-5-9-16(13)19/h3-11,18H,1-2H3/b15-11-
InChIKeyKGZQQBDHAFJPST-PTNGSMBKSA-N
XLogP4.17
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.24
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3Z)-3-[(2-iodophenyl)methylidene]-2-methoxy-2H-indol-1-yl]ethanone?
The IUPAC name of 1-[(3Z)-3-[(2-iodophenyl)methylidene]-2-methoxy-2H-indol-1-yl]ethanone (CID 5387218) is 1-[(3Z)-3-[(2-iodophenyl)methylidene]-2-methoxy-2H-indol-1-yl]ethanone.
What is the SMILES notation for 1-[(3Z)-3-[(2-iodophenyl)methylidene]-2-methoxy-2H-indol-1-yl]ethanone?
The canonical SMILES for 1-[(3Z)-3-[(2-iodophenyl)methylidene]-2-methoxy-2H-indol-1-yl]ethanone is COC1/C(=C\c2ccccc2I)c2ccccc2N1C(C)=O.
What is the InChIKey of 1-[(3Z)-3-[(2-iodophenyl)methylidene]-2-methoxy-2H-indol-1-yl]ethanone?
The InChIKey is KGZQQBDHAFJPST-PTNGSMBKSA-N. The full InChI is InChI=1S/C18H16INO2/c1-12(21)20-17-10-6-4-8-14(17)15(18(20)22-2)11-13-7-3-5-9-16(13)19/h3-11,18H,1-2H3/b15-11-.
What are the key properties of 1-[(3Z)-3-[(2-iodophenyl)methylidene]-2-methoxy-2H-indol-1-yl]ethanone?
1-[(3Z)-3-[(2-iodophenyl)methylidene]-2-methoxy-2H-indol-1-yl]ethanone has a molecular weight of 405.24 g/mol, XLogP of 4.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3Z)-3-[(2-iodophenyl)methylidene]-2-methoxy-2H-indol-1-yl]ethanone is sourced from PubChem (CID 5387218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).