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

C14H8BrNO2 — CID 174587798

IUPAC2-bromo-5-(1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=C(c2c[nH]c3ccccc23)C(=O)C=C1Br
InChIInChI=1S/C14H8BrNO2/c15-11-6-13(17)9(5-14(11)18)10-7-16-12-4-2-1-3-8(10)12/h1-7,16H
InChIKeyRLTMBMQJXHKKNO-UHFFFAOYSA-N
MW302.13 g/mol
LogP2.98
Rot. Bonds1

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

2-bromo-5-(1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 174587798) has the molecular formula C14H8BrNO2 and a molecular weight of 302.13 g/mol. Its IUPAC name is 2-bromo-5-(1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-bromo-5-(1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione
PubChem CID174587798
Molecular FormulaC14H8BrNO2
Molecular Weight302.13 g/mol
Exact Mass300.97
IUPAC Name2-bromo-5-(1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=C(c2c[nH]c3ccccc23)C(=O)C=C1Br
InChIInChI=1S/C14H8BrNO2/c15-11-6-13(17)9(5-14(11)18)10-7-16-12-4-2-1-3-8(10)12/h1-7,16H
InChIKeyRLTMBMQJXHKKNO-UHFFFAOYSA-N
XLogP2.98
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.13
LogP ≤ 52.98
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'}

Analyze 2-bromo-5-(1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1H-indol-3-yl)-5,8-dimethoxynaphthalene-1,4-dione
CID 11674379
4-(1H-indol-3-yl)cyclohexa-3,5-diene-1,2-dione
CID 134923817
3-[4-(1H-indol-3-yl)phenyl]-1H-indole
CID 175007681
methane;3-phenyl-1H-indole
CID 167711687
3,4-bis(1H-indol-3-yl)-1-methylpyrrole-2,5-dione
CID 2400
5-(1H-indol-3-yl)-3-methylpyrrol-2-one
CID 171488388
4,5-bis(1H-indol-3-yl)-1,2-dihydropyrazol-3-one
CID 127051436
3-(1H-indol-3-yl)-4-(1H-pyrrol-2-yl)pyrrole-2,5-dione
CID 23650558
6-(1H-indol-3-yl)-1H-pyrimidin-2-one
CID 116900685
4-(1H-indol-3-yl)-2H-phthalazin-1-one
CID 135533216
2-(1H-indol-3-yl)aniline
CID 25210227
3-(6-hydroxy-1H-indol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 5327725

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-bromo-5-(1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione (CID 174587798) is 2-bromo-5-(1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-bromo-5-(1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-bromo-5-(1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione is O=C1C=C(c2c[nH]c3ccccc23)C(=O)C=C1Br.
What is the InChIKey of 2-bromo-5-(1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is RLTMBMQJXHKKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrNO2/c15-11-6-13(17)9(5-14(11)18)10-7-16-12-4-2-1-3-8(10)12/h1-7,16H.
What are the key properties of 2-bromo-5-(1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione?
2-bromo-5-(1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 302.13 g/mol, XLogP of 2.98, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 174587798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).