7-chloro-1-(2-ethylhexyl)indole-2,3-dione

C16H20ClNO2 — CID 63533081

IUPAC7-chloro-1-(2-ethylhexyl)indole-2,3-dione
SMILESCCCCC(CC)CN1C(=O)C(=O)c2cccc(Cl)c21
InChIInChI=1S/C16H20ClNO2/c1-3-5-7-11(4-2)10-18-14-12(15(19)16(18)20)8-6-9-13(14)17/h6,8-9,11H,3-5,7,10H2,1-2H3
InChIKeyOMBPEQFBTMZILT-UHFFFAOYSA-N
MW293.79 g/mol
LogP4.09
Rot. Bonds6

About 7-chloro-1-(2-ethylhexyl)indole-2,3-dione

7-chloro-1-(2-ethylhexyl)indole-2,3-dione (PubChem CID 63533081) has the molecular formula C16H20ClNO2 and a molecular weight of 293.79 g/mol. Its IUPAC name is 7-chloro-1-(2-ethylhexyl)indole-2,3-dione.

Molecular Properties

Compound Name7-chloro-1-(2-ethylhexyl)indole-2,3-dione
PubChem CID63533081
Molecular FormulaC16H20ClNO2
Molecular Weight293.79 g/mol
Exact Mass293.12
IUPAC Name7-chloro-1-(2-ethylhexyl)indole-2,3-dione
SMILESCCCCC(CC)CN1C(=O)C(=O)c2cccc(Cl)c21
InChIInChI=1S/C16H20ClNO2/c1-3-5-7-11(4-2)10-18-14-12(15(19)16(18)20)8-6-9-13(14)17/h6,8-9,11H,3-5,7,10H2,1-2H3
InChIKeyOMBPEQFBTMZILT-UHFFFAOYSA-N
XLogP4.09
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.79
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 7-chloro-1-(2-ethylhexyl)indole-2,3-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

11,14,22,26-tetrachloro-7,18-bis(2-ethylhexyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone
CID 59194256
7-chloro-1-(4-methylpentyl)indole-2,3-dione
CID 83157456
1-(2-ethylbutyl)-7-fluoroindole-2,3-dione
CID 58101394
6,13-bis(2-ethylhexyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 16717830
7-chloro-1-(2-methylprop-2-enyl)indole-2,3-dione
CID 61355997
2-(2-ethylhexyl)-6-sulfanylbenzo[de]isoquinoline-1,3-dione
CID 126632900
6-(2-ethylhexyl)-13-[3-[13-(2-ethylhexyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 132938430
2-(2-ethylhexyl)-6,7-dimethylbenzo[de]isoquinoline-1,3-dione
CID 157287985
7-chloro-1-(2-propan-2-ylsulfonylethyl)indole-2,3-dione
CID 106726073
1-[2-(bromomethyl)pentyl]-7-methylindole-2,3-dione
CID 65010859
5-(2-ethylhexyl)furo[3,4-c]pyrrole-4,6-dione
CID 102293952
7-chloro-1-(5-chloropentyl)indole-2,3-dione
CID 61355973

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-(2-ethylhexyl)indole-2,3-dione?
The IUPAC name of 7-chloro-1-(2-ethylhexyl)indole-2,3-dione (CID 63533081) is 7-chloro-1-(2-ethylhexyl)indole-2,3-dione.
What is the SMILES notation for 7-chloro-1-(2-ethylhexyl)indole-2,3-dione?
The canonical SMILES for 7-chloro-1-(2-ethylhexyl)indole-2,3-dione is CCCCC(CC)CN1C(=O)C(=O)c2cccc(Cl)c21.
What is the InChIKey of 7-chloro-1-(2-ethylhexyl)indole-2,3-dione?
The InChIKey is OMBPEQFBTMZILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO2/c1-3-5-7-11(4-2)10-18-14-12(15(19)16(18)20)8-6-9-13(14)17/h6,8-9,11H,3-5,7,10H2,1-2H3.
What are the key properties of 7-chloro-1-(2-ethylhexyl)indole-2,3-dione?
7-chloro-1-(2-ethylhexyl)indole-2,3-dione has a molecular weight of 293.79 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-(2-ethylhexyl)indole-2,3-dione is sourced from PubChem (CID 63533081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).