ethyl 1-[3-(1-methylindol-3-yl)-3-thiophen-3-ylpropanoyl]piperidine-3-carboxylate

C24H28N2O3S — CID 42776918

IUPACethyl 1-[3-(1-methylindol-3-yl)-3-thiophen-3-ylpropanoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)CC(c2ccsc2)c2cn(C)c3ccccc23)C1
InChIInChI=1S/C24H28N2O3S/c1-3-29-24(28)17-7-6-11-26(14-17)23(27)13-20(18-10-12-30-16-18)21-15-25(2)22-9-5-4-8-19(21)22/h4-5,8-10,12,15-17,20H,3,6-7,11,13-14H2,1-2H3
InChIKeyNKJLHRNAOSPXPA-UHFFFAOYSA-N
MW424.57 g/mol
LogP4.56
Rot. Bonds6

About ethyl 1-[3-(1-methylindol-3-yl)-3-thiophen-3-ylpropanoyl]piperidine-3-carboxylate

ethyl 1-[3-(1-methylindol-3-yl)-3-thiophen-3-ylpropanoyl]piperidine-3-carboxylate (PubChem CID 42776918) has the molecular formula C24H28N2O3S and a molecular weight of 424.57 g/mol. Its IUPAC name is ethyl 1-[3-(1-methylindol-3-yl)-3-thiophen-3-ylpropanoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(1-methylindol-3-yl)-3-thiophen-3-ylpropanoyl]piperidine-3-carboxylate
PubChem CID42776918
Molecular FormulaC24H28N2O3S
Molecular Weight424.57 g/mol
Exact Mass424.18
IUPAC Nameethyl 1-[3-(1-methylindol-3-yl)-3-thiophen-3-ylpropanoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)CC(c2ccsc2)c2cn(C)c3ccccc23)C1
InChIInChI=1S/C24H28N2O3S/c1-3-29-24(28)17-7-6-11-26(14-17)23(27)13-20(18-10-12-30-16-18)21-15-25(2)22-9-5-4-8-19(21)22/h4-5,8-10,12,15-17,20H,3,6-7,11,13-14H2,1-2H3
InChIKeyNKJLHRNAOSPXPA-UHFFFAOYSA-N
XLogP4.56
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[3-(1-methylindol-3-yl)-3-(4-methylphenyl)propanoyl]piperidine-3-carboxylate
CID 24717643
ethyl 1-[3-(1-methylindol-3-yl)-3-phenylpropanoyl]piperidine-4-carboxylate
CID 42774746
ethyl 1-[(3S)-3-(3,4-dimethoxyphenyl)-3-(1-methylindol-3-yl)propanoyl]piperidine-4-carboxylate
CID 93122468
ethyl (3S)-1-(thiophene-3-carbonyl)piperidine-3-carboxylate
CID 81344391
ethyl 1-(2-phenylbutanoyl)piperidine-3-carboxylate
CID 3273147
ethyl 3,3-bis(1-methylindol-3-yl)propanoate
CID 11566677
ethyl 1-[2-(2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylate
CID 78785099
ethyl 1-(2-amino-2-phenylacetyl)piperidine-3-carboxylate
CID 76892741
ethyl (3R)-1-[(3S)-3-(1H-indol-3-yl)-3-(3-nitrophenyl)propanoyl]piperidine-3-carboxylate
CID 93122637
(3S)-3-(1-methylindol-3-yl)-3-(3-phenylmethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 93064354
ethyl (3R)-1-[2-(1,2-dimethylindol-3-yl)-2-oxoacetyl]piperidine-3-carboxylate
CID 7087159
ethyl 1-[1-(2-methylpropyl)indole-3-carbonyl]piperidine-3-carboxylate
CID 55915165

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(1-methylindol-3-yl)-3-thiophen-3-ylpropanoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[3-(1-methylindol-3-yl)-3-thiophen-3-ylpropanoyl]piperidine-3-carboxylate (CID 42776918) is ethyl 1-[3-(1-methylindol-3-yl)-3-thiophen-3-ylpropanoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-(1-methylindol-3-yl)-3-thiophen-3-ylpropanoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[3-(1-methylindol-3-yl)-3-thiophen-3-ylpropanoyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)CC(c2ccsc2)c2cn(C)c3ccccc23)C1.
What is the InChIKey of ethyl 1-[3-(1-methylindol-3-yl)-3-thiophen-3-ylpropanoyl]piperidine-3-carboxylate?
The InChIKey is NKJLHRNAOSPXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3S/c1-3-29-24(28)17-7-6-11-26(14-17)23(27)13-20(18-10-12-30-16-18)21-15-25(2)22-9-5-4-8-19(21)22/h4-5,8-10,12,15-17,20H,3,6-7,11,13-14H2,1-2H3.
What are the key properties of ethyl 1-[3-(1-methylindol-3-yl)-3-thiophen-3-ylpropanoyl]piperidine-3-carboxylate?
ethyl 1-[3-(1-methylindol-3-yl)-3-thiophen-3-ylpropanoyl]piperidine-3-carboxylate has a molecular weight of 424.57 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(1-methylindol-3-yl)-3-thiophen-3-ylpropanoyl]piperidine-3-carboxylate is sourced from PubChem (CID 42776918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).