ethyl 2-[1-[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]-2-oxo-3H-indol-6-yl]acetate

C25H29FN2O3 — CID 91077121

IUPACethyl 2-[1-[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]-2-oxo-3H-indol-6-yl]acetate
SMILESCCOC(=O)Cc1ccc2c(c1)N(C1CCN(CCc3cccc(F)c3)CC1)C(=O)C2
InChIInChI=1S/C25H29FN2O3/c1-2-31-25(30)16-19-6-7-20-17-24(29)28(23(20)15-19)22-9-12-27(13-10-22)11-8-18-4-3-5-21(26)14-18/h3-7,14-15,22H,2,8-13,16-17H2,1H3
InChIKeyNHSFCFBLCMIPNV-UHFFFAOYSA-N
MW424.52 g/mol
LogP3.53
Rot. Bonds7

About ethyl 2-[1-[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]-2-oxo-3H-indol-6-yl]acetate

ethyl 2-[1-[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]-2-oxo-3H-indol-6-yl]acetate (PubChem CID 91077121) has the molecular formula C25H29FN2O3 and a molecular weight of 424.52 g/mol. Its IUPAC name is ethyl 2-[1-[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]-2-oxo-3H-indol-6-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]-2-oxo-3H-indol-6-yl]acetate
PubChem CID91077121
Molecular FormulaC25H29FN2O3
Molecular Weight424.52 g/mol
Exact Mass424.22
IUPAC Nameethyl 2-[1-[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]-2-oxo-3H-indol-6-yl]acetate
SMILESCCOC(=O)Cc1ccc2c(c1)N(C1CCN(CCc3cccc(F)c3)CC1)C(=O)C2
InChIInChI=1S/C25H29FN2O3/c1-2-31-25(30)16-19-6-7-20-17-24(29)28(23(20)15-19)22-9-12-27(13-10-22)11-8-18-4-3-5-21(26)14-18/h3-7,14-15,22H,2,8-13,16-17H2,1H3
InChIKeyNHSFCFBLCMIPNV-UHFFFAOYSA-N
XLogP3.53
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[1-[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]-2-oxo-3H-indol-6-yl]acetate with MolForge

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Related Compounds

6-methyl-1-[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]-3H-indol-2-one
CID 42598591
1-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-6-methyl-3H-indol-2-one
CID 42599070
(S)-1-{2-[4-(4-Methyl-benzyl)-piperazin-1-yl]-acetyl}-2,3-dihydro-1H-indole-2-carboxylic acid methyl ester
CID 44335918
[2-(2-Methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 24686584
propan-2-yl 2-cyano-2-[5-fluoro-1-[(4-methylphenyl)methyl]-2-oxo-3H-indol-3-yl]acetate
CID 10385106
methyl 3-[(1R,8S,8aR)-8-ethyl-1'-methyl-2'-oxospiro[2,3,5,6,7,8a-hexahydroindolizine-1,3'-indole]-8-yl]propanoate
CID 21628860
methyl 3-[(1S,8R,8aR)-8-ethyl-1'-methyl-2'-oxospiro[2,3,5,6,7,8a-hexahydroindolizine-1,3'-indole]-8-yl]propanoate
CID 162912100
methyl (1R,1aS,6bS)-2-(2,2-dimethylpropanoyl)-1-(2-fluorophenyl)-1a,6b-dihydrocyclopropa[b]indole-1-carboxylate
CID 138965107
methyl (1R,1aS,6bS)-2-(2,2-dimethylpropanoyl)-3-fluoro-1-phenyl-1a,6b-dihydrocyclopropa[b]indole-1-carboxylate
CID 138965110
methyl (1R,1aS,6bS)-2-(2,2-dimethylpropanoyl)-1-(4-fluorophenyl)-1a,6b-dihydrocyclopropa[b]indole-1-carboxylate
CID 138966090
methyl (1R,1aS,6bS)-2-(2,2-dimethylpropanoyl)-5-fluoro-1-phenyl-1a,6b-dihydrocyclopropa[b]indole-1-carboxylate
CID 138966304
methyl (1R,1aS,6bS)-2-(2,2-dimethylpropanoyl)-4-fluoro-1-phenyl-1a,6b-dihydrocyclopropa[b]indole-1-carboxylate
CID 138966305

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]-2-oxo-3H-indol-6-yl]acetate?
The IUPAC name of ethyl 2-[1-[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]-2-oxo-3H-indol-6-yl]acetate (CID 91077121) is ethyl 2-[1-[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]-2-oxo-3H-indol-6-yl]acetate.
What is the SMILES notation for ethyl 2-[1-[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]-2-oxo-3H-indol-6-yl]acetate?
The canonical SMILES for ethyl 2-[1-[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]-2-oxo-3H-indol-6-yl]acetate is CCOC(=O)Cc1ccc2c(c1)N(C1CCN(CCc3cccc(F)c3)CC1)C(=O)C2.
What is the InChIKey of ethyl 2-[1-[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]-2-oxo-3H-indol-6-yl]acetate?
The InChIKey is NHSFCFBLCMIPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN2O3/c1-2-31-25(30)16-19-6-7-20-17-24(29)28(23(20)15-19)22-9-12-27(13-10-22)11-8-18-4-3-5-21(26)14-18/h3-7,14-15,22H,2,8-13,16-17H2,1H3.
What are the key properties of ethyl 2-[1-[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]-2-oxo-3H-indol-6-yl]acetate?
ethyl 2-[1-[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]-2-oxo-3H-indol-6-yl]acetate has a molecular weight of 424.52 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]-2-oxo-3H-indol-6-yl]acetate is sourced from PubChem (CID 91077121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).