2,5-dihydroxy-3-(7-methoxy-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione

C15H11NO5 — CID 10989757

IUPAC2,5-dihydroxy-3-(7-methoxy-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione
SMILESCOc1cccc2c(C3=C(O)C(=O)C=C(O)C3=O)c[nH]c12
InChIInChI=1S/C15H11NO5/c1-21-11-4-2-3-7-8(6-16-13(7)11)12-14(19)9(17)5-10(18)15(12)20/h2-6,16-17,20H,1H3
InChIKeyUVVUMRGSDMFUHO-UHFFFAOYSA-N
MW285.26 g/mol
LogP2.04
Rot. Bonds2

About 2,5-dihydroxy-3-(7-methoxy-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione

2,5-dihydroxy-3-(7-methoxy-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 10989757) has the molecular formula C15H11NO5 and a molecular weight of 285.26 g/mol. Its IUPAC name is 2,5-dihydroxy-3-(7-methoxy-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-dihydroxy-3-(7-methoxy-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione
PubChem CID10989757
Molecular FormulaC15H11NO5
Molecular Weight285.26 g/mol
Exact Mass285.06
IUPAC Name2,5-dihydroxy-3-(7-methoxy-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione
SMILESCOc1cccc2c(C3=C(O)C(=O)C=C(O)C3=O)c[nH]c12
InChIInChI=1S/C15H11NO5/c1-21-11-4-2-3-7-8(6-16-13(7)11)12-14(19)9(17)5-10(18)15(12)20/h2-6,16-17,20H,1H3
InChIKeyUVVUMRGSDMFUHO-UHFFFAOYSA-N
XLogP2.04
TPSA99.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', '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-dihydroxy-3-(7-methoxy-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-dihydroxy-3-(7-methoxy-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione (CID 10989757) is 2,5-dihydroxy-3-(7-methoxy-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-dihydroxy-3-(7-methoxy-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-dihydroxy-3-(7-methoxy-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione is COc1cccc2c(C3=C(O)C(=O)C=C(O)C3=O)c[nH]c12.
What is the InChIKey of 2,5-dihydroxy-3-(7-methoxy-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is UVVUMRGSDMFUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO5/c1-21-11-4-2-3-7-8(6-16-13(7)11)12-14(19)9(17)5-10(18)15(12)20/h2-6,16-17,20H,1H3.
What are the key properties of 2,5-dihydroxy-3-(7-methoxy-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione?
2,5-dihydroxy-3-(7-methoxy-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 285.26 g/mol, XLogP of 2.04, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihydroxy-3-(7-methoxy-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 10989757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).