7-iodo-1-[(2-iodo-4,5-dimethoxyphenyl)methyl]-5-methylindole-2,3-dione

C18H15I2NO4 — CID 101355939

IUPAC7-iodo-1-[(2-iodo-4,5-dimethoxyphenyl)methyl]-5-methylindole-2,3-dione
SMILESCOc1cc(I)c(CN2C(=O)C(=O)c3cc(C)cc(I)c32)cc1OC
InChIInChI=1S/C18H15I2NO4/c1-9-4-11-16(13(20)5-9)21(18(23)17(11)22)8-10-6-14(24-2)15(25-3)7-12(10)19/h4-7H,8H2,1-3H3
InChIKeyDRUSKLWBAKOIBW-UHFFFAOYSA-N
MW563.13 g/mol
LogP3.95
Rot. Bonds4

About 7-iodo-1-[(2-iodo-4,5-dimethoxyphenyl)methyl]-5-methylindole-2,3-dione

7-iodo-1-[(2-iodo-4,5-dimethoxyphenyl)methyl]-5-methylindole-2,3-dione (PubChem CID 101355939) has the molecular formula C18H15I2NO4 and a molecular weight of 563.13 g/mol. Its IUPAC name is 7-iodo-1-[(2-iodo-4,5-dimethoxyphenyl)methyl]-5-methylindole-2,3-dione.

Molecular Properties

Compound Name7-iodo-1-[(2-iodo-4,5-dimethoxyphenyl)methyl]-5-methylindole-2,3-dione
PubChem CID101355939
Molecular FormulaC18H15I2NO4
Molecular Weight563.13 g/mol
Exact Mass562.91
IUPAC Name7-iodo-1-[(2-iodo-4,5-dimethoxyphenyl)methyl]-5-methylindole-2,3-dione
SMILESCOc1cc(I)c(CN2C(=O)C(=O)c3cc(C)cc(I)c32)cc1OC
InChIInChI=1S/C18H15I2NO4/c1-9-4-11-16(13(20)5-9)21(18(23)17(11)22)8-10-6-14(24-2)15(25-3)7-12(10)19/h4-7H,8H2,1-3H3
InChIKeyDRUSKLWBAKOIBW-UHFFFAOYSA-N
XLogP3.95
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.13
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 7-iodo-1-[(2-iodo-4,5-dimethoxyphenyl)methyl]-5-methylindole-2,3-dione?
The IUPAC name of 7-iodo-1-[(2-iodo-4,5-dimethoxyphenyl)methyl]-5-methylindole-2,3-dione (CID 101355939) is 7-iodo-1-[(2-iodo-4,5-dimethoxyphenyl)methyl]-5-methylindole-2,3-dione.
What is the SMILES notation for 7-iodo-1-[(2-iodo-4,5-dimethoxyphenyl)methyl]-5-methylindole-2,3-dione?
The canonical SMILES for 7-iodo-1-[(2-iodo-4,5-dimethoxyphenyl)methyl]-5-methylindole-2,3-dione is COc1cc(I)c(CN2C(=O)C(=O)c3cc(C)cc(I)c32)cc1OC.
What is the InChIKey of 7-iodo-1-[(2-iodo-4,5-dimethoxyphenyl)methyl]-5-methylindole-2,3-dione?
The InChIKey is DRUSKLWBAKOIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15I2NO4/c1-9-4-11-16(13(20)5-9)21(18(23)17(11)22)8-10-6-14(24-2)15(25-3)7-12(10)19/h4-7H,8H2,1-3H3.
What are the key properties of 7-iodo-1-[(2-iodo-4,5-dimethoxyphenyl)methyl]-5-methylindole-2,3-dione?
7-iodo-1-[(2-iodo-4,5-dimethoxyphenyl)methyl]-5-methylindole-2,3-dione has a molecular weight of 563.13 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-iodo-1-[(2-iodo-4,5-dimethoxyphenyl)methyl]-5-methylindole-2,3-dione is sourced from PubChem (CID 101355939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).