2,5-dichloro-3-(5,6-dimethoxy-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione

C16H11Cl2NO4 — CID 11824327

IUPAC2,5-dichloro-3-(5,6-dimethoxy-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione
SMILESCOc1cc2[nH]cc(C3=C(Cl)C(=O)C=C(Cl)C3=O)c2cc1OC
InChIInChI=1S/C16H11Cl2NO4/c1-22-12-3-7-8(6-19-10(7)5-13(12)23-2)14-15(18)11(20)4-9(17)16(14)21/h3-6,19H,1-2H3
InChIKeyRXOUBKPTHIOXNY-UHFFFAOYSA-N
MW352.17 g/mol
LogP3.41
Rot. Bonds3

About 2,5-dichloro-3-(5,6-dimethoxy-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione

2,5-dichloro-3-(5,6-dimethoxy-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 11824327) has the molecular formula C16H11Cl2NO4 and a molecular weight of 352.17 g/mol. Its IUPAC name is 2,5-dichloro-3-(5,6-dimethoxy-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-dichloro-3-(5,6-dimethoxy-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione
PubChem CID11824327
Molecular FormulaC16H11Cl2NO4
Molecular Weight352.17 g/mol
Exact Mass351.01
IUPAC Name2,5-dichloro-3-(5,6-dimethoxy-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione
SMILESCOc1cc2[nH]cc(C3=C(Cl)C(=O)C=C(Cl)C3=O)c2cc1OC
InChIInChI=1S/C16H11Cl2NO4/c1-22-12-3-7-8(6-19-10(7)5-13(12)23-2)14-15(18)11(20)4-9(17)16(14)21/h3-6,19H,1-2H3
InChIKeyRXOUBKPTHIOXNY-UHFFFAOYSA-N
XLogP3.41
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.17
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-3-(5,6-dimethoxy-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-dichloro-3-(5,6-dimethoxy-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione (CID 11824327) is 2,5-dichloro-3-(5,6-dimethoxy-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-dichloro-3-(5,6-dimethoxy-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-dichloro-3-(5,6-dimethoxy-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione is COc1cc2[nH]cc(C3=C(Cl)C(=O)C=C(Cl)C3=O)c2cc1OC.
What is the InChIKey of 2,5-dichloro-3-(5,6-dimethoxy-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is RXOUBKPTHIOXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2NO4/c1-22-12-3-7-8(6-19-10(7)5-13(12)23-2)14-15(18)11(20)4-9(17)16(14)21/h3-6,19H,1-2H3.
What are the key properties of 2,5-dichloro-3-(5,6-dimethoxy-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione?
2,5-dichloro-3-(5,6-dimethoxy-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 352.17 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-3-(5,6-dimethoxy-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 11824327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).