2-[3-[2-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methylamino]ethoxy]propoxy]acetaldehyde

C23H26ClFN2O3 — CID 177193385

IUPAC2-[3-[2-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methylamino]ethoxy]propoxy]acetaldehyde
SMILESO=CCOCCCOCCNCc1cc(F)cc2c1ccn2Cc1ccc(Cl)cc1
InChIInChI=1S/C23H26ClFN2O3/c24-20-4-2-18(3-5-20)17-27-8-6-22-19(14-21(25)15-23(22)27)16-26-7-12-29-10-1-11-30-13-9-28/h2-6,8-9,14-15,26H,1,7,10-13,16-17H2
InChIKeyALWKHIYKQOEBAS-UHFFFAOYSA-N
MW432.92 g/mol
LogP4.19
Rot. Bonds13

About 2-[3-[2-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methylamino]ethoxy]propoxy]acetaldehyde

2-[3-[2-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methylamino]ethoxy]propoxy]acetaldehyde (PubChem CID 177193385) has the molecular formula C23H26ClFN2O3 and a molecular weight of 432.92 g/mol. Its IUPAC name is 2-[3-[2-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methylamino]ethoxy]propoxy]acetaldehyde.

Molecular Properties

Compound Name2-[3-[2-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methylamino]ethoxy]propoxy]acetaldehyde
PubChem CID177193385
Molecular FormulaC23H26ClFN2O3
Molecular Weight432.92 g/mol
Exact Mass432.16
IUPAC Name2-[3-[2-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methylamino]ethoxy]propoxy]acetaldehyde
SMILESO=CCOCCCOCCNCc1cc(F)cc2c1ccn2Cc1ccc(Cl)cc1
InChIInChI=1S/C23H26ClFN2O3/c24-20-4-2-18(3-5-20)17-27-8-6-22-19(14-21(25)15-23(22)27)16-26-7-12-29-10-1-11-30-13-9-28/h2-6,8-9,14-15,26H,1,7,10-13,16-17H2
InChIKeyALWKHIYKQOEBAS-UHFFFAOYSA-N
XLogP4.19
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.92
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[2-[2-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methylamino]ethoxy]ethoxy]propanoate
CID 176845528
tert-butyl N-[2-[2-[2-[2-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methylamino]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 176845601
tert-butyl 3-[2-[2-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methylamino]ethoxy]ethoxy]propanoate
CID 176845472
4-[4-[2-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methylamino]ethoxymethyl]piperidin-1-yl]benzaldehyde
CID 177193518
2-[(1-but-3-ynylpiperidin-4-yl)methoxy]-N-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methyl]ethanamine
CID 176845353
2-[2-[4-[3-[2-[2-[2-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methylamino]ethoxy]ethoxy]ethoxy]propoxy]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-N,N-diethylacetamide
CID 176845398
2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-[4-[2-[[6-fluoro-1-[(4-fluorophenyl)methyl]indol-4-yl]methylamino]ethoxy]piperidin-1-yl]ethanone
CID 176845370
N-[2-[2-[2-[(1-benzylindol-4-yl)methylamino]ethoxy]ethoxy]ethyl]acetamide
CID 177193533
N-[(2,5-difluorophenyl)methyl]-2-ethoxyethanamine
CID 43590720
2-[2-[[1-[(3-chlorophenyl)methyl]indol-3-yl]methylamino]ethoxy]ethanol
CID 124786059
2-butoxy-N-[(2-chloro-4-fluorophenyl)methyl]ethanamine
CID 61170307
ethane;2-[6-fluoro-4-[(2-hydroxyethylamino)methyl]indol-1-yl]-1-(4-fluorophenyl)ethanone
CID 177193482

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methylamino]ethoxy]propoxy]acetaldehyde?
The IUPAC name of 2-[3-[2-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methylamino]ethoxy]propoxy]acetaldehyde (CID 177193385) is 2-[3-[2-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methylamino]ethoxy]propoxy]acetaldehyde.
What is the SMILES notation for 2-[3-[2-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methylamino]ethoxy]propoxy]acetaldehyde?
The canonical SMILES for 2-[3-[2-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methylamino]ethoxy]propoxy]acetaldehyde is O=CCOCCCOCCNCc1cc(F)cc2c1ccn2Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[3-[2-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methylamino]ethoxy]propoxy]acetaldehyde?
The InChIKey is ALWKHIYKQOEBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClFN2O3/c24-20-4-2-18(3-5-20)17-27-8-6-22-19(14-21(25)15-23(22)27)16-26-7-12-29-10-1-11-30-13-9-28/h2-6,8-9,14-15,26H,1,7,10-13,16-17H2.
What are the key properties of 2-[3-[2-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methylamino]ethoxy]propoxy]acetaldehyde?
2-[3-[2-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methylamino]ethoxy]propoxy]acetaldehyde has a molecular weight of 432.92 g/mol, XLogP of 4.19, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methylamino]ethoxy]propoxy]acetaldehyde is sourced from PubChem (CID 177193385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).