1-(1-benzothiophen-2-ylmethyl)-5-iodoindole-2,3-dione

C17H10INO2S — CID 11796320

IUPAC1-(1-benzothiophen-2-ylmethyl)-5-iodoindole-2,3-dione
SMILESO=C1C(=O)N(Cc2cc3ccccc3s2)c2ccc(I)cc21
InChIInChI=1S/C17H10INO2S/c18-11-5-6-14-13(8-11)16(20)17(21)19(14)9-12-7-10-3-1-2-4-15(10)22-12/h1-8H,9H2
InChIKeyMAYSJMBSILUGEG-UHFFFAOYSA-N
MW419.24 g/mol
LogP4.24
Rot. Bonds2

About 1-(1-benzothiophen-2-ylmethyl)-5-iodoindole-2,3-dione

1-(1-benzothiophen-2-ylmethyl)-5-iodoindole-2,3-dione (PubChem CID 11796320) has the molecular formula C17H10INO2S and a molecular weight of 419.24 g/mol. Its IUPAC name is 1-(1-benzothiophen-2-ylmethyl)-5-iodoindole-2,3-dione.

Molecular Properties

Compound Name1-(1-benzothiophen-2-ylmethyl)-5-iodoindole-2,3-dione
PubChem CID11796320
Molecular FormulaC17H10INO2S
Molecular Weight419.24 g/mol
Exact Mass418.95
IUPAC Name1-(1-benzothiophen-2-ylmethyl)-5-iodoindole-2,3-dione
SMILESO=C1C(=O)N(Cc2cc3ccccc3s2)c2ccc(I)cc21
InChIInChI=1S/C17H10INO2S/c18-11-5-6-14-13(8-11)16(20)17(21)19(14)9-12-7-10-3-1-2-4-15(10)22-12/h1-8H,9H2
InChIKeyMAYSJMBSILUGEG-UHFFFAOYSA-N
XLogP4.24
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.24
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-2-ylmethyl)-5-iodoindole-2,3-dione?
The IUPAC name of 1-(1-benzothiophen-2-ylmethyl)-5-iodoindole-2,3-dione (CID 11796320) is 1-(1-benzothiophen-2-ylmethyl)-5-iodoindole-2,3-dione.
What is the SMILES notation for 1-(1-benzothiophen-2-ylmethyl)-5-iodoindole-2,3-dione?
The canonical SMILES for 1-(1-benzothiophen-2-ylmethyl)-5-iodoindole-2,3-dione is O=C1C(=O)N(Cc2cc3ccccc3s2)c2ccc(I)cc21.
What is the InChIKey of 1-(1-benzothiophen-2-ylmethyl)-5-iodoindole-2,3-dione?
The InChIKey is MAYSJMBSILUGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10INO2S/c18-11-5-6-14-13(8-11)16(20)17(21)19(14)9-12-7-10-3-1-2-4-15(10)22-12/h1-8H,9H2.
What are the key properties of 1-(1-benzothiophen-2-ylmethyl)-5-iodoindole-2,3-dione?
1-(1-benzothiophen-2-ylmethyl)-5-iodoindole-2,3-dione has a molecular weight of 419.24 g/mol, XLogP of 4.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-2-ylmethyl)-5-iodoindole-2,3-dione is sourced from PubChem (CID 11796320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).