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

C15H9Cl2NO2 — CID 10902833

IUPAC2,5-dichloro-3-(6-methyl-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione
SMILESCc1ccc2c(C3=C(Cl)C(=O)C=C(Cl)C3=O)c[nH]c2c1
InChIInChI=1S/C15H9Cl2NO2/c1-7-2-3-8-9(6-18-11(8)4-7)13-14(17)12(19)5-10(16)15(13)20/h2-6,18H,1H3
InChIKeyJBPRMBAYIIQIHY-UHFFFAOYSA-N
MW306.15 g/mol
LogP3.70
Rot. Bonds1

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

2,5-dichloro-3-(6-methyl-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 10902833) has the molecular formula C15H9Cl2NO2 and a molecular weight of 306.15 g/mol. Its IUPAC name is 2,5-dichloro-3-(6-methyl-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-dichloro-3-(6-methyl-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione
PubChem CID10902833
Molecular FormulaC15H9Cl2NO2
Molecular Weight306.15 g/mol
Exact Mass305.00
IUPAC Name2,5-dichloro-3-(6-methyl-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione
SMILESCc1ccc2c(C3=C(Cl)C(=O)C=C(Cl)C3=O)c[nH]c2c1
InChIInChI=1S/C15H9Cl2NO2/c1-7-2-3-8-9(6-18-11(8)4-7)13-14(17)12(19)5-10(16)15(13)20/h2-6,18H,1H3
InChIKeyJBPRMBAYIIQIHY-UHFFFAOYSA-N
XLogP3.70
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.15
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(6-methyl-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-dichloro-3-(6-methyl-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione (CID 10902833) is 2,5-dichloro-3-(6-methyl-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-dichloro-3-(6-methyl-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-dichloro-3-(6-methyl-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione is Cc1ccc2c(C3=C(Cl)C(=O)C=C(Cl)C3=O)c[nH]c2c1.
What is the InChIKey of 2,5-dichloro-3-(6-methyl-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is JBPRMBAYIIQIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl2NO2/c1-7-2-3-8-9(6-18-11(8)4-7)13-14(17)12(19)5-10(16)15(13)20/h2-6,18H,1H3.
What are the key properties of 2,5-dichloro-3-(6-methyl-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione?
2,5-dichloro-3-(6-methyl-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 306.15 g/mol, XLogP of 3.70, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-3-(6-methyl-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 10902833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).