4-[1-[(2,4-dichlorophenyl)methyl]-5-fluoro-3-methylindol-7-yl]-2-oxobut-3-enal

C20H14Cl2FNO2 — CID 76617987

IUPAC4-[1-[(2,4-dichlorophenyl)methyl]-5-fluoro-3-methylindol-7-yl]-2-oxobut-3-enal
SMILESCc1cn(Cc2ccc(Cl)cc2Cl)c2c(C=CC(=O)C=O)cc(F)cc12
InChIInChI=1S/C20H14Cl2FNO2/c1-12-9-24(10-14-2-4-15(21)7-19(14)22)20-13(3-5-17(26)11-25)6-16(23)8-18(12)20/h2-9,11H,10H2,1H3
InChIKeyDHDDNPCHCWKQSU-UHFFFAOYSA-N
MW390.24 g/mol
LogP5.23
Rot. Bonds5

About 4-[1-[(2,4-dichlorophenyl)methyl]-5-fluoro-3-methylindol-7-yl]-2-oxobut-3-enal

4-[1-[(2,4-dichlorophenyl)methyl]-5-fluoro-3-methylindol-7-yl]-2-oxobut-3-enal (PubChem CID 76617987) has the molecular formula C20H14Cl2FNO2 and a molecular weight of 390.24 g/mol. Its IUPAC name is 4-[1-[(2,4-dichlorophenyl)methyl]-5-fluoro-3-methylindol-7-yl]-2-oxobut-3-enal.

Molecular Properties

Compound Name4-[1-[(2,4-dichlorophenyl)methyl]-5-fluoro-3-methylindol-7-yl]-2-oxobut-3-enal
PubChem CID76617987
Molecular FormulaC20H14Cl2FNO2
Molecular Weight390.24 g/mol
Exact Mass389.04
IUPAC Name4-[1-[(2,4-dichlorophenyl)methyl]-5-fluoro-3-methylindol-7-yl]-2-oxobut-3-enal
SMILESCc1cn(Cc2ccc(Cl)cc2Cl)c2c(C=CC(=O)C=O)cc(F)cc12
InChIInChI=1S/C20H14Cl2FNO2/c1-12-9-24(10-14-2-4-15(21)7-19(14)22)20-13(3-5-17(26)11-25)6-16(23)8-18(12)20/h2-9,11H,10H2,1H3
InChIKeyDHDDNPCHCWKQSU-UHFFFAOYSA-N
XLogP5.23
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.24
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[5-[1-[(2,4-dichlorophenyl)methyl]-5-fluoro-3-methylindol-7-yl]-1,3,4-oxadiazol-2-yl]-2,4-difluorobenzamide
CID 46880037
5-chloro-1-[(2-chloro-4-fluorophenyl)methyl]-3-methylindole
CID 142538843
3,4-dichloro-N-[5-[1-[(2,4-dichlorophenyl)methyl]-5-fluoro-3-methylindol-7-yl]-1,3,4-oxadiazol-2-yl]benzenesulfonamide
CID 46879860
(E)-3-[5-[(2,4-dichlorophenyl)methyl]-2-fluoro-6,7,8,9,10,11-hexahydrocycloocta[b]indol-4-yl]-N-(4-fluorophenyl)sulfonylprop-2-enamide
CID 172740852
3-[1-[(3-cyanophenyl)methyl]-5-fluoro-3-methylindol-7-yl]prop-2-enamide
CID 68965707
(E)-3-[1-[(2,4-dichlorophenyl)methyl]pyrrol-2-yl]prop-2-enoic acid
CID 39150558
1-[1-[(2,4-dichlorophenyl)methyl]-7-ethylindol-3-yl]ethanone
CID 21380859
methyl 5-chloro-1-[(2,4-dichlorophenyl)methyl]-6-oxopyridine-3-carboxylate
CID 2764860
1-[(2,4-dichlorophenyl)methyl]-N-(3-fluoro-4-methylphenyl)-6-oxopyridine-3-carboxamide
CID 8697710
(E)-3-[5-[(2,4-dichlorophenyl)methyl]-8-fluoro-3,4-dihydro-1H-pyrano[4,3-b]indol-6-yl]-N-(4-fluorophenyl)sulfonylprop-2-enamide
CID 71488335
2-[(5Z)-5-[[1-[(2,4-dichlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide
CID 126142744
(5Z)-5-[[1-[(2,4-dichlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 44714064

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2,4-dichlorophenyl)methyl]-5-fluoro-3-methylindol-7-yl]-2-oxobut-3-enal?
The IUPAC name of 4-[1-[(2,4-dichlorophenyl)methyl]-5-fluoro-3-methylindol-7-yl]-2-oxobut-3-enal (CID 76617987) is 4-[1-[(2,4-dichlorophenyl)methyl]-5-fluoro-3-methylindol-7-yl]-2-oxobut-3-enal.
What is the SMILES notation for 4-[1-[(2,4-dichlorophenyl)methyl]-5-fluoro-3-methylindol-7-yl]-2-oxobut-3-enal?
The canonical SMILES for 4-[1-[(2,4-dichlorophenyl)methyl]-5-fluoro-3-methylindol-7-yl]-2-oxobut-3-enal is Cc1cn(Cc2ccc(Cl)cc2Cl)c2c(C=CC(=O)C=O)cc(F)cc12.
What is the InChIKey of 4-[1-[(2,4-dichlorophenyl)methyl]-5-fluoro-3-methylindol-7-yl]-2-oxobut-3-enal?
The InChIKey is DHDDNPCHCWKQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2FNO2/c1-12-9-24(10-14-2-4-15(21)7-19(14)22)20-13(3-5-17(26)11-25)6-16(23)8-18(12)20/h2-9,11H,10H2,1H3.
What are the key properties of 4-[1-[(2,4-dichlorophenyl)methyl]-5-fluoro-3-methylindol-7-yl]-2-oxobut-3-enal?
4-[1-[(2,4-dichlorophenyl)methyl]-5-fluoro-3-methylindol-7-yl]-2-oxobut-3-enal has a molecular weight of 390.24 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2,4-dichlorophenyl)methyl]-5-fluoro-3-methylindol-7-yl]-2-oxobut-3-enal is sourced from PubChem (CID 76617987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).