3-(5-bromo-1H-indol-3-yl)-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione

C14H8BrNO4 — CID 11110408

IUPAC3-(5-bromo-1H-indol-3-yl)-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=C(O)C(=O)C(c2c[nH]c3ccc(Br)cc23)=C1O
InChIInChI=1S/C14H8BrNO4/c15-6-1-2-9-7(3-6)8(5-16-9)12-13(19)10(17)4-11(18)14(12)20/h1-5,16-17,20H
InChIKeyYZOWNKYBEWKCLE-UHFFFAOYSA-N
MW334.13 g/mol
LogP2.79
Rot. Bonds1

About 3-(5-bromo-1H-indol-3-yl)-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione

3-(5-bromo-1H-indol-3-yl)-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione (PubChem CID 11110408) has the molecular formula C14H8BrNO4 and a molecular weight of 334.13 g/mol. Its IUPAC name is 3-(5-bromo-1H-indol-3-yl)-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name3-(5-bromo-1H-indol-3-yl)-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione
PubChem CID11110408
Molecular FormulaC14H8BrNO4
Molecular Weight334.13 g/mol
Exact Mass332.96
IUPAC Name3-(5-bromo-1H-indol-3-yl)-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=C(O)C(=O)C(c2c[nH]c3ccc(Br)cc23)=C1O
InChIInChI=1S/C14H8BrNO4/c15-6-1-2-9-7(3-6)8(5-16-9)12-13(19)10(17)4-11(18)14(12)20/h1-5,16-17,20H
InChIKeyYZOWNKYBEWKCLE-UHFFFAOYSA-N
XLogP2.79
TPSA90.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.13
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 3-(5-bromo-1H-indol-3-yl)-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 3-(5-bromo-1H-indol-3-yl)-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione (CID 11110408) is 3-(5-bromo-1H-indol-3-yl)-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 3-(5-bromo-1H-indol-3-yl)-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 3-(5-bromo-1H-indol-3-yl)-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione is O=C1C=C(O)C(=O)C(c2c[nH]c3ccc(Br)cc23)=C1O.
What is the InChIKey of 3-(5-bromo-1H-indol-3-yl)-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione?
The InChIKey is YZOWNKYBEWKCLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrNO4/c15-6-1-2-9-7(3-6)8(5-16-9)12-13(19)10(17)4-11(18)14(12)20/h1-5,16-17,20H.
What are the key properties of 3-(5-bromo-1H-indol-3-yl)-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione?
3-(5-bromo-1H-indol-3-yl)-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione has a molecular weight of 334.13 g/mol, XLogP of 2.79, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-1H-indol-3-yl)-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 11110408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).