2-methoxyethyl 3-[[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]methyl]benzoate

C24H27FN2O3 — CID 11338840

IUPAC2-methoxyethyl 3-[[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]methyl]benzoate
SMILESCOCCOC(=O)c1cccc(CN2CCC(c3c[nH]c4cc(F)ccc34)CC2)c1
InChIInChI=1S/C24H27FN2O3/c1-29-11-12-30-24(28)19-4-2-3-17(13-19)16-27-9-7-18(8-10-27)22-15-26-23-14-20(25)5-6-21(22)23/h2-6,13-15,18,26H,7-12,16H2,1H3
InChIKeyVLPAEGKFXDGPOV-UHFFFAOYSA-N
MW410.49 g/mol
LogP4.49
Rot. Bonds7

About 2-methoxyethyl 3-[[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]methyl]benzoate

2-methoxyethyl 3-[[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]methyl]benzoate (PubChem CID 11338840) has the molecular formula C24H27FN2O3 and a molecular weight of 410.49 g/mol. Its IUPAC name is 2-methoxyethyl 3-[[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Name2-methoxyethyl 3-[[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]methyl]benzoate
PubChem CID11338840
Molecular FormulaC24H27FN2O3
Molecular Weight410.49 g/mol
Exact Mass410.20
IUPAC Name2-methoxyethyl 3-[[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]methyl]benzoate
SMILESCOCCOC(=O)c1cccc(CN2CCC(c3c[nH]c4cc(F)ccc34)CC2)c1
InChIInChI=1S/C24H27FN2O3/c1-29-11-12-30-24(28)19-4-2-3-17(13-19)16-27-9-7-18(8-10-27)22-15-26-23-14-20(25)5-6-21(22)23/h2-6,13-15,18,26H,7-12,16H2,1H3
InChIKeyVLPAEGKFXDGPOV-UHFFFAOYSA-N
XLogP4.49
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]acetic acid
CID 141141567
1-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]-2-(3-fluorophenyl)ethanone
CID 113087637
ethyl 2-fluoro-5-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]benzoate
CID 69411468
ethane;1-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]ethanone
CID 145286856
methyl 3-[1-(3-aminopropyl)piperidin-4-yl]-1H-indole-6-carboxylate
CID 22909425
[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]-(4-fluorophenyl)methanone
CID 113087606
methyl 1-[4-(6-fluoro-1H-indol-3-yl)piperidine-1-carbonyl]cyclopropane-1-carboxylate
CID 91660760
1-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]pentan-1-one
CID 113087593
1-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]-2-phenoxyethanone
CID 113087621
6-fluoro-3-(1-methylsulfonylpiperidin-4-yl)-1H-indole
CID 97064531
1-[4-(6-chloro-1H-indol-3-yl)piperidin-1-yl]-2-(3-fluorophenyl)ethanone
CID 113087714
3-[[4-(4-fluorophenyl)azepan-1-yl]methyl]benzoic acid
CID 122032608

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 3-[[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]methyl]benzoate?
The IUPAC name of 2-methoxyethyl 3-[[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]methyl]benzoate (CID 11338840) is 2-methoxyethyl 3-[[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]methyl]benzoate.
What is the SMILES notation for 2-methoxyethyl 3-[[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]methyl]benzoate?
The canonical SMILES for 2-methoxyethyl 3-[[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]methyl]benzoate is COCCOC(=O)c1cccc(CN2CCC(c3c[nH]c4cc(F)ccc34)CC2)c1.
What is the InChIKey of 2-methoxyethyl 3-[[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]methyl]benzoate?
The InChIKey is VLPAEGKFXDGPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O3/c1-29-11-12-30-24(28)19-4-2-3-17(13-19)16-27-9-7-18(8-10-27)22-15-26-23-14-20(25)5-6-21(22)23/h2-6,13-15,18,26H,7-12,16H2,1H3.
What are the key properties of 2-methoxyethyl 3-[[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]methyl]benzoate?
2-methoxyethyl 3-[[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]methyl]benzoate has a molecular weight of 410.49 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 3-[[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]methyl]benzoate is sourced from PubChem (CID 11338840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).