1-[(4-chloro-2-fluorophenyl)methyl]indole-3-carbaldehyde

C16H11ClFNO — CID 114851412

IUPAC1-[(4-chloro-2-fluorophenyl)methyl]indole-3-carbaldehyde
SMILESO=Cc1cn(Cc2ccc(Cl)cc2F)c2ccccc12
InChIInChI=1S/C16H11ClFNO/c17-13-6-5-11(15(18)7-13)8-19-9-12(10-20)14-3-1-2-4-16(14)19/h1-7,9-10H,8H2
InChIKeyLRQZIMMCHFCSJW-UHFFFAOYSA-N
MW287.72 g/mol
LogP4.29
Rot. Bonds3

About 1-[(4-chloro-2-fluorophenyl)methyl]indole-3-carbaldehyde

1-[(4-chloro-2-fluorophenyl)methyl]indole-3-carbaldehyde (PubChem CID 114851412) has the molecular formula C16H11ClFNO and a molecular weight of 287.72 g/mol. Its IUPAC name is 1-[(4-chloro-2-fluorophenyl)methyl]indole-3-carbaldehyde.

Molecular Properties

Compound Name1-[(4-chloro-2-fluorophenyl)methyl]indole-3-carbaldehyde
PubChem CID114851412
Molecular FormulaC16H11ClFNO
Molecular Weight287.72 g/mol
Exact Mass287.05
IUPAC Name1-[(4-chloro-2-fluorophenyl)methyl]indole-3-carbaldehyde
SMILESO=Cc1cn(Cc2ccc(Cl)cc2F)c2ccccc12
InChIInChI=1S/C16H11ClFNO/c17-13-6-5-11(15(18)7-13)8-19-9-12(10-20)14-3-1-2-4-16(14)19/h1-7,9-10H,8H2
InChIKeyLRQZIMMCHFCSJW-UHFFFAOYSA-N
XLogP4.29
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.72
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-chlorophenyl)methyl]indole-3-carbaldehyde
CID 872445
1-[(4-fluoro-2-methylphenyl)methyl]indole-3-carbaldehyde
CID 114346607
2-[1-[(4-chloro-2-fluorophenyl)methyl]indol-3-yl]ethanamine
CID 114859178
6-chloro-1-[(3-chloro-2-fluorophenyl)methyl]indole-3-carbaldehyde
CID 102856701
1-[(2,3-dichlorophenyl)methyl]indole-3-carbaldehyde
CID 107307208
5-bromo-1-[(2-fluorophenyl)methyl]indole-3-carbaldehyde
CID 2060019
1-[[2-(trifluoromethyl)phenyl]methyl]indole-3-carbaldehyde
CID 18973324
1-[(4-chloro-2-fluorophenyl)methyl]-4-fluoroindole
CID 114859510
N-(3-chloro-4-fluorophenyl)-2-(3-formylindol-1-yl)acetamide
CID 775578
4-[(3-formylindol-1-yl)methyl]-3-methylbenzonitrile
CID 114484983
(5Z)-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 6525156
(5E)-3-(3-chlorophenyl)-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]imidazolidine-2,4-dione
CID 1021155

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-2-fluorophenyl)methyl]indole-3-carbaldehyde?
The IUPAC name of 1-[(4-chloro-2-fluorophenyl)methyl]indole-3-carbaldehyde (CID 114851412) is 1-[(4-chloro-2-fluorophenyl)methyl]indole-3-carbaldehyde.
What is the SMILES notation for 1-[(4-chloro-2-fluorophenyl)methyl]indole-3-carbaldehyde?
The canonical SMILES for 1-[(4-chloro-2-fluorophenyl)methyl]indole-3-carbaldehyde is O=Cc1cn(Cc2ccc(Cl)cc2F)c2ccccc12.
What is the InChIKey of 1-[(4-chloro-2-fluorophenyl)methyl]indole-3-carbaldehyde?
The InChIKey is LRQZIMMCHFCSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClFNO/c17-13-6-5-11(15(18)7-13)8-19-9-12(10-20)14-3-1-2-4-16(14)19/h1-7,9-10H,8H2.
What are the key properties of 1-[(4-chloro-2-fluorophenyl)methyl]indole-3-carbaldehyde?
1-[(4-chloro-2-fluorophenyl)methyl]indole-3-carbaldehyde has a molecular weight of 287.72 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-2-fluorophenyl)methyl]indole-3-carbaldehyde is sourced from PubChem (CID 114851412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).