2,6-dichloro-3-(2-methyl-1H-indol-3-yl)-5-morpholin-4-ylcyclohexa-2,5-diene-1,4-dione

C19H16Cl2N2O3 — CID 163322347

IUPAC2,6-dichloro-3-(2-methyl-1H-indol-3-yl)-5-morpholin-4-ylcyclohexa-2,5-diene-1,4-dione
SMILESCc1[nH]c2ccccc2c1C1=C(Cl)C(=O)C(Cl)=C(N2CCOCC2)C1=O
InChIInChI=1S/C19H16Cl2N2O3/c1-10-13(11-4-2-3-5-12(11)22-10)14-15(20)19(25)16(21)17(18(14)24)23-6-8-26-9-7-23/h2-5,22H,6-9H2,1H3
InChIKeyQGROEQOAPSQCOH-UHFFFAOYSA-N
MW391.25 g/mol
LogP3.36
Rot. Bonds2

About 2,6-dichloro-3-(2-methyl-1H-indol-3-yl)-5-morpholin-4-ylcyclohexa-2,5-diene-1,4-dione

2,6-dichloro-3-(2-methyl-1H-indol-3-yl)-5-morpholin-4-ylcyclohexa-2,5-diene-1,4-dione (PubChem CID 163322347) has the molecular formula C19H16Cl2N2O3 and a molecular weight of 391.25 g/mol. Its IUPAC name is 2,6-dichloro-3-(2-methyl-1H-indol-3-yl)-5-morpholin-4-ylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,6-dichloro-3-(2-methyl-1H-indol-3-yl)-5-morpholin-4-ylcyclohexa-2,5-diene-1,4-dione
PubChem CID163322347
Molecular FormulaC19H16Cl2N2O3
Molecular Weight391.25 g/mol
Exact Mass390.05
IUPAC Name2,6-dichloro-3-(2-methyl-1H-indol-3-yl)-5-morpholin-4-ylcyclohexa-2,5-diene-1,4-dione
SMILESCc1[nH]c2ccccc2c1C1=C(Cl)C(=O)C(Cl)=C(N2CCOCC2)C1=O
InChIInChI=1S/C19H16Cl2N2O3/c1-10-13(11-4-2-3-5-12(11)22-10)14-15(20)19(25)16(21)17(18(14)24)23-6-8-26-9-7-23/h2-5,22H,6-9H2,1H3
InChIKeyQGROEQOAPSQCOH-UHFFFAOYSA-N
XLogP3.36
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.25
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

1-(2-phenyl-1H-indol-3-yl)-2-piperidino-1,2-ethanedione
CID 3707234
1-(1H-Indol-3-yl)-2-morpholin-4-yl-propan-1-one
CID 3768236
(5-methyl-1H-indol-2-yl)-morpholin-4-ylmethanone
CID 4210929
1-(2-methyl-1H-indol-3-yl)-2-(4-methylpiperazin-1-yl)ethane-1,2-dione
CID 7117510
1-(1H-indol-3-yl)-2-morpholin-4-yl-2-oxoethanone
CID 1712511
2-(1H-indol-3-yl)-N-[2-(morpholin-4-yl)ethyl]-2-oxoacetamide
CID 3163724
Methuenine
CID 6441095
2-(2-methyl-1H-indol-3-yl)-2-oxoethyl morpholine-4-carbodithioate
CID 942297
2-(2,6-dimethylmorpholin-4-yl)-1-(2-methyl-1H-indol-3-yl)ethanone
CID 3791119
1-(2,6-dimethyl-1H-indol-3-yl)-2-(3-methylpiperidin-1-yl)ethanone
CID 3847989
1-(4-ethylpiperazin-1-yl)-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione
CID 7117512
2,3-dimethyl-N-[3-(morpholin-4-yl)propyl]-1H-indole-5-carboxamide
CID 20939971

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-3-(2-methyl-1H-indol-3-yl)-5-morpholin-4-ylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,6-dichloro-3-(2-methyl-1H-indol-3-yl)-5-morpholin-4-ylcyclohexa-2,5-diene-1,4-dione (CID 163322347) is 2,6-dichloro-3-(2-methyl-1H-indol-3-yl)-5-morpholin-4-ylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,6-dichloro-3-(2-methyl-1H-indol-3-yl)-5-morpholin-4-ylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,6-dichloro-3-(2-methyl-1H-indol-3-yl)-5-morpholin-4-ylcyclohexa-2,5-diene-1,4-dione is Cc1[nH]c2ccccc2c1C1=C(Cl)C(=O)C(Cl)=C(N2CCOCC2)C1=O.
What is the InChIKey of 2,6-dichloro-3-(2-methyl-1H-indol-3-yl)-5-morpholin-4-ylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is QGROEQOAPSQCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N2O3/c1-10-13(11-4-2-3-5-12(11)22-10)14-15(20)19(25)16(21)17(18(14)24)23-6-8-26-9-7-23/h2-5,22H,6-9H2,1H3.
What are the key properties of 2,6-dichloro-3-(2-methyl-1H-indol-3-yl)-5-morpholin-4-ylcyclohexa-2,5-diene-1,4-dione?
2,6-dichloro-3-(2-methyl-1H-indol-3-yl)-5-morpholin-4-ylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 391.25 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-3-(2-methyl-1H-indol-3-yl)-5-morpholin-4-ylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 163322347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).