ethyl 1-[3-(1,3-benzodioxol-5-yl)-3-(1-methylindol-3-yl)propanoyl]piperidine-4-carboxylate

C27H30N2O5 — CID 42802945

IUPACethyl 1-[3-(1,3-benzodioxol-5-yl)-3-(1-methylindol-3-yl)propanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CC(c2ccc3c(c2)OCO3)c2cn(C)c3ccccc23)CC1
InChIInChI=1S/C27H30N2O5/c1-3-32-27(31)18-10-12-29(13-11-18)26(30)15-21(19-8-9-24-25(14-19)34-17-33-24)22-16-28(2)23-7-5-4-6-20(22)23/h4-9,14,16,18,21H,3,10-13,15,17H2,1-2H3
InChIKeyFTKGDMOALIKTIS-UHFFFAOYSA-N
MW462.55 g/mol
LogP4.23
Rot. Bonds6

About ethyl 1-[3-(1,3-benzodioxol-5-yl)-3-(1-methylindol-3-yl)propanoyl]piperidine-4-carboxylate

ethyl 1-[3-(1,3-benzodioxol-5-yl)-3-(1-methylindol-3-yl)propanoyl]piperidine-4-carboxylate (PubChem CID 42802945) has the molecular formula C27H30N2O5 and a molecular weight of 462.55 g/mol. Its IUPAC name is ethyl 1-[3-(1,3-benzodioxol-5-yl)-3-(1-methylindol-3-yl)propanoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(1,3-benzodioxol-5-yl)-3-(1-methylindol-3-yl)propanoyl]piperidine-4-carboxylate
PubChem CID42802945
Molecular FormulaC27H30N2O5
Molecular Weight462.55 g/mol
Exact Mass462.22
IUPAC Nameethyl 1-[3-(1,3-benzodioxol-5-yl)-3-(1-methylindol-3-yl)propanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CC(c2ccc3c(c2)OCO3)c2cn(C)c3ccccc23)CC1
InChIInChI=1S/C27H30N2O5/c1-3-32-27(31)18-10-12-29(13-11-18)26(30)15-21(19-8-9-24-25(14-19)34-17-33-24)22-16-28(2)23-7-5-4-6-20(22)23/h4-9,14,16,18,21H,3,10-13,15,17H2,1-2H3
InChIKeyFTKGDMOALIKTIS-UHFFFAOYSA-N
XLogP4.23
TPSA70.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[3-(1,3-benzodioxol-5-yl)-3-(1-methylindol-3-yl)propanoyl]piperidine-4-carboxylate with MolForge

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Related Compounds

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 1-[3-(1,3-benzodioxol-5-yl)-3-(7-ethyl-1H-indol-3-yl)propanoyl]piperidine-4-carboxylate
CID 46131396
ethyl 1-[3-(1,3-benzodioxol-5-yl)-3-imidazo[1,2-a]pyridin-3-ylpropanoyl]piperidine-4-carboxylate
CID 42782067
ethyl 1-[3-(1,3-benzodioxol-5-yl)-3-(5-methylimidazo[1,2-a]pyridin-3-yl)propanoyl]piperidine-4-carboxylate
CID 42782887
ethyl 1-[3-(1-methylindol-3-yl)-3-(4-methylphenyl)propanoyl]piperidine-3-carboxylate
CID 24717643
(3R)-1-(4-benzhydrylpiperazin-1-yl)-3-(1,3-benzodioxol-5-yl)-3-(1-ethylindol-3-yl)propan-1-one
CID 98425726
ethyl 4-[(3R)-3-(1,3-benzodioxol-5-yl)-3-(1H-indol-3-yl)propanoyl]piperazine-1-carboxylate
CID 93122139
ethyl 1-[3-(1-methylindol-3-yl)-3-thiophen-3-ylpropanoyl]piperidine-3-carboxylate
CID 42776918
3-[1-[3-(1,3-benzodioxol-5-yl)-3-(1-ethylindol-3-yl)propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 42801315
ethyl 1-[(3S)-3-(4-fluorophenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propanoyl]piperidine-4-carboxylate
CID 93114889
3-(1-methylindol-3-yl)-3-(3-methylphenyl)-1-morpholin-4-ylpropan-1-one
CID 42774723

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(1,3-benzodioxol-5-yl)-3-(1-methylindol-3-yl)propanoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-(1,3-benzodioxol-5-yl)-3-(1-methylindol-3-yl)propanoyl]piperidine-4-carboxylate (CID 42802945) is ethyl 1-[3-(1,3-benzodioxol-5-yl)-3-(1-methylindol-3-yl)propanoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-(1,3-benzodioxol-5-yl)-3-(1-methylindol-3-yl)propanoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-(1,3-benzodioxol-5-yl)-3-(1-methylindol-3-yl)propanoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)CC(c2ccc3c(c2)OCO3)c2cn(C)c3ccccc23)CC1.
What is the InChIKey of ethyl 1-[3-(1,3-benzodioxol-5-yl)-3-(1-methylindol-3-yl)propanoyl]piperidine-4-carboxylate?
The InChIKey is FTKGDMOALIKTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O5/c1-3-32-27(31)18-10-12-29(13-11-18)26(30)15-21(19-8-9-24-25(14-19)34-17-33-24)22-16-28(2)23-7-5-4-6-20(22)23/h4-9,14,16,18,21H,3,10-13,15,17H2,1-2H3.
What are the key properties of ethyl 1-[3-(1,3-benzodioxol-5-yl)-3-(1-methylindol-3-yl)propanoyl]piperidine-4-carboxylate?
ethyl 1-[3-(1,3-benzodioxol-5-yl)-3-(1-methylindol-3-yl)propanoyl]piperidine-4-carboxylate has a molecular weight of 462.55 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(1,3-benzodioxol-5-yl)-3-(1-methylindol-3-yl)propanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 42802945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).