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

C14H9NO2 — CID 134923817

IUPAC4-(1H-indol-3-yl)cyclohexa-3,5-diene-1,2-dione
SMILESO=C1C=CC(c2c[nH]c3ccccc23)=CC1=O
InChIInChI=1S/C14H9NO2/c16-13-6-5-9(7-14(13)17)11-8-15-12-4-2-1-3-10(11)12/h1-8,15H
InChIKeyJKNXUNNCTQXBAS-UHFFFAOYSA-N
MW223.23 g/mol
LogP2.26
Rot. Bonds1

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

4-(1H-indol-3-yl)cyclohexa-3,5-diene-1,2-dione (PubChem CID 134923817) has the molecular formula C14H9NO2 and a molecular weight of 223.23 g/mol. Its IUPAC name is 4-(1H-indol-3-yl)cyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Name4-(1H-indol-3-yl)cyclohexa-3,5-diene-1,2-dione
PubChem CID134923817
Molecular FormulaC14H9NO2
Molecular Weight223.23 g/mol
Exact Mass223.06
IUPAC Name4-(1H-indol-3-yl)cyclohexa-3,5-diene-1,2-dione
SMILESO=C1C=CC(c2c[nH]c3ccccc23)=CC1=O
InChIInChI=1S/C14H9NO2/c16-13-6-5-9(7-14(13)17)11-8-15-12-4-2-1-3-10(11)12/h1-8,15H
InChIKeyJKNXUNNCTQXBAS-UHFFFAOYSA-N
XLogP2.26
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-bromo-5-(1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione
CID 174587798
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
7-chloro-4-(1H-indol-3-yl)-1H-quinolin-2-one
CID 138961466
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-(5-nitrocyclohepta-1,3,6-trien-1-yl)-1H-indole
CID 147915337
2-(1H-indol-3-yl)-5,8-dimethoxynaphthalene-1,4-dione
CID 11674379

Frequently Asked Questions

What is the IUPAC name of 4-(1H-indol-3-yl)cyclohexa-3,5-diene-1,2-dione?
The IUPAC name of 4-(1H-indol-3-yl)cyclohexa-3,5-diene-1,2-dione (CID 134923817) is 4-(1H-indol-3-yl)cyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for 4-(1H-indol-3-yl)cyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for 4-(1H-indol-3-yl)cyclohexa-3,5-diene-1,2-dione is O=C1C=CC(c2c[nH]c3ccccc23)=CC1=O.
What is the InChIKey of 4-(1H-indol-3-yl)cyclohexa-3,5-diene-1,2-dione?
The InChIKey is JKNXUNNCTQXBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9NO2/c16-13-6-5-9(7-14(13)17)11-8-15-12-4-2-1-3-10(11)12/h1-8,15H.
What are the key properties of 4-(1H-indol-3-yl)cyclohexa-3,5-diene-1,2-dione?
4-(1H-indol-3-yl)cyclohexa-3,5-diene-1,2-dione has a molecular weight of 223.23 g/mol, XLogP of 2.26, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-indol-3-yl)cyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 134923817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).