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

C24H28ClFN2O4 — CID 176845528

IUPACmethyl 3-[2-[2-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methylamino]ethoxy]ethoxy]propanoate
SMILESCOC(=O)CCOCCOCCNCc1cc(F)cc2c1ccn2Cc1ccc(Cl)cc1
InChIInChI=1S/C24H28ClFN2O4/c1-30-24(29)7-10-31-12-13-32-11-8-27-16-19-14-21(26)15-23-22(19)6-9-28(23)17-18-2-4-20(25)5-3-18/h2-6,9,14-15,27H,7-8,10-13,16-17H2,1H3
InChIKeyZKFNBZBDDWSXMQ-UHFFFAOYSA-N
MW462.95 g/mol
LogP4.17
Rot. Bonds13

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

methyl 3-[2-[2-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methylamino]ethoxy]ethoxy]propanoate (PubChem CID 176845528) has the molecular formula C24H28ClFN2O4 and a molecular weight of 462.95 g/mol. Its IUPAC name is methyl 3-[2-[2-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methylamino]ethoxy]ethoxy]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[2-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methylamino]ethoxy]ethoxy]propanoate
PubChem CID176845528
Molecular FormulaC24H28ClFN2O4
Molecular Weight462.95 g/mol
Exact Mass462.17
IUPAC Namemethyl 3-[2-[2-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methylamino]ethoxy]ethoxy]propanoate
SMILESCOC(=O)CCOCCOCCNCc1cc(F)cc2c1ccn2Cc1ccc(Cl)cc1
InChIInChI=1S/C24H28ClFN2O4/c1-30-24(29)7-10-31-12-13-32-11-8-27-16-19-14-21(26)15-23-22(19)6-9-28(23)17-18-2-4-20(25)5-3-18/h2-6,9,14-15,27H,7-8,10-13,16-17H2,1H3
InChIKeyZKFNBZBDDWSXMQ-UHFFFAOYSA-N
XLogP4.17
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.95
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[2-[2-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methylamino]ethoxy]ethoxy]propanoate
CID 176845472
tert-butyl N-[2-[2-[2-[2-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methylamino]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 176845601
2-[3-[2-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methylamino]ethoxy]propoxy]acetaldehyde
CID 177193385
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
N-[2-[2-[2-[(1-benzylindol-4-yl)methylamino]ethoxy]ethoxy]ethyl]acetamide
CID 177193533
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
ethane;2-[6-fluoro-4-[(2-hydroxyethylamino)methyl]indol-1-yl]-1-(4-fluorophenyl)ethanone
CID 177193482
methyl 3-[(3,4-difluorophenyl)methylamino]propanoate
CID 43088323
methyl 4-[(2-chloro-4-fluorophenyl)methylamino]butanoate
CID 83321645
N-[(4-fluoro-3-methylphenyl)methyl]-2-(2-methoxyethoxy)ethanamine
CID 62120248

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[2-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methylamino]ethoxy]ethoxy]propanoate?
The IUPAC name of methyl 3-[2-[2-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methylamino]ethoxy]ethoxy]propanoate (CID 176845528) is methyl 3-[2-[2-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methylamino]ethoxy]ethoxy]propanoate.
What is the SMILES notation for methyl 3-[2-[2-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methylamino]ethoxy]ethoxy]propanoate?
The canonical SMILES for methyl 3-[2-[2-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methylamino]ethoxy]ethoxy]propanoate is COC(=O)CCOCCOCCNCc1cc(F)cc2c1ccn2Cc1ccc(Cl)cc1.
What is the InChIKey of methyl 3-[2-[2-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methylamino]ethoxy]ethoxy]propanoate?
The InChIKey is ZKFNBZBDDWSXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClFN2O4/c1-30-24(29)7-10-31-12-13-32-11-8-27-16-19-14-21(26)15-23-22(19)6-9-28(23)17-18-2-4-20(25)5-3-18/h2-6,9,14-15,27H,7-8,10-13,16-17H2,1H3.
What are the key properties of methyl 3-[2-[2-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methylamino]ethoxy]ethoxy]propanoate?
methyl 3-[2-[2-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methylamino]ethoxy]ethoxy]propanoate has a molecular weight of 462.95 g/mol, XLogP of 4.17, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[2-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methylamino]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 176845528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).