1-[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]-2-morpholin-4-ylethane-1,2-dione

C21H18ClFN2O3 — CID 2974625

IUPAC1-[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]-2-morpholin-4-ylethane-1,2-dione
SMILESO=C(C(=O)N1CCOCC1)c1cn(Cc2c(F)cccc2Cl)c2ccccc12
InChIInChI=1S/C21H18ClFN2O3/c22-17-5-3-6-18(23)16(17)13-25-12-15(14-4-1-2-7-19(14)25)20(26)21(27)24-8-10-28-11-9-24/h1-7,12H,8-11,13H2
InChIKeyPFGRBARARDUSOZ-UHFFFAOYSA-N
MW400.84 g/mol
LogP3.52
Rot. Bonds4

About 1-[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]-2-morpholin-4-ylethane-1,2-dione

1-[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]-2-morpholin-4-ylethane-1,2-dione (PubChem CID 2974625) has the molecular formula C21H18ClFN2O3 and a molecular weight of 400.84 g/mol. Its IUPAC name is 1-[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]-2-morpholin-4-ylethane-1,2-dione.

Molecular Properties

Compound Name1-[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]-2-morpholin-4-ylethane-1,2-dione
PubChem CID2974625
Molecular FormulaC21H18ClFN2O3
Molecular Weight400.84 g/mol
Exact Mass400.10
IUPAC Name1-[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]-2-morpholin-4-ylethane-1,2-dione
SMILESO=C(C(=O)N1CCOCC1)c1cn(Cc2c(F)cccc2Cl)c2ccccc12
InChIInChI=1S/C21H18ClFN2O3/c22-17-5-3-6-18(23)16(17)13-25-12-15(14-4-1-2-7-19(14)25)20(26)21(27)24-8-10-28-11-9-24/h1-7,12H,8-11,13H2
InChIKeyPFGRBARARDUSOZ-UHFFFAOYSA-N
XLogP3.52
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.84
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 9871074
Indibulin
CID 2929
Jwh 203
CID 44397500
2-(4-chlorophenyl)-1-(1-pentyl-1H-indol-3-yl)ethanone
CID 44397532
2-(3-chlorophenyl)-1-(1-pentyl-1H-indol-3-yl)ethanone
CID 44397713
1-(2-chloro-6-fluorobenzyl)-1H-indole-3-carbaldehyde
CID 775547
Entasobulin
CID 10203597
(E)-4-chloro-3-(2-oxo-2-(pyridin-3-yl)ethylidene)-1-phenylindolin-2-one
CID 54586674
N-[2-(4-chlorophenyl)ethyl]-2-(1H-indol-3-yl)-2-oxoacetamide
CID 2226536
1-(1-Benzylindol-3-yl)-2-morpholin-4-ylethane-1,2-dione
CID 2974537
1-(1H-indol-3-yl)-2-morpholin-4-yl-2-oxoethanone
CID 1712511
1-[1-[(2-Chlorophenyl)methyl]indol-3-yl]-2-morpholin-4-ylethane-1,2-dione
CID 2233828

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]-2-morpholin-4-ylethane-1,2-dione?
The IUPAC name of 1-[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]-2-morpholin-4-ylethane-1,2-dione (CID 2974625) is 1-[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]-2-morpholin-4-ylethane-1,2-dione.
What is the SMILES notation for 1-[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]-2-morpholin-4-ylethane-1,2-dione?
The canonical SMILES for 1-[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]-2-morpholin-4-ylethane-1,2-dione is O=C(C(=O)N1CCOCC1)c1cn(Cc2c(F)cccc2Cl)c2ccccc12.
What is the InChIKey of 1-[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]-2-morpholin-4-ylethane-1,2-dione?
The InChIKey is PFGRBARARDUSOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN2O3/c22-17-5-3-6-18(23)16(17)13-25-12-15(14-4-1-2-7-19(14)25)20(26)21(27)24-8-10-28-11-9-24/h1-7,12H,8-11,13H2.
What are the key properties of 1-[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]-2-morpholin-4-ylethane-1,2-dione?
1-[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]-2-morpholin-4-ylethane-1,2-dione has a molecular weight of 400.84 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]-2-morpholin-4-ylethane-1,2-dione is sourced from PubChem (CID 2974625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).