ethyl 4-methyl-4-[[(3S)-3-(2-oxo-3H-indol-1-yl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate

C22H31N3O3 — CID 71528087

IUPACethyl 4-methyl-4-[[(3S)-3-(2-oxo-3H-indol-1-yl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(C)(CN2CC[C@H](N3C(=O)Cc4ccccc43)C2)CC1
InChIInChI=1S/C22H31N3O3/c1-3-28-21(27)24-12-9-22(2,10-13-24)16-23-11-8-18(15-23)25-19-7-5-4-6-17(19)14-20(25)26/h4-7,18H,3,8-16H2,1-2H3/t18-/m0/s1
InChIKeyXYJGESNOBLCYIX-SFHVURJKSA-N
MW385.51 g/mol
LogP2.91
Rot. Bonds4

About ethyl 4-methyl-4-[[(3S)-3-(2-oxo-3H-indol-1-yl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate

ethyl 4-methyl-4-[[(3S)-3-(2-oxo-3H-indol-1-yl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 71528087) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is ethyl 4-methyl-4-[[(3S)-3-(2-oxo-3H-indol-1-yl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-4-[[(3S)-3-(2-oxo-3H-indol-1-yl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate
PubChem CID71528087
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Nameethyl 4-methyl-4-[[(3S)-3-(2-oxo-3H-indol-1-yl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(C)(CN2CC[C@H](N3C(=O)Cc4ccccc43)C2)CC1
InChIInChI=1S/C22H31N3O3/c1-3-28-21(27)24-12-9-22(2,10-13-24)16-23-11-8-18(15-23)25-19-7-5-4-6-17(19)14-20(25)26/h4-7,18H,3,8-16H2,1-2H3/t18-/m0/s1
InChIKeyXYJGESNOBLCYIX-SFHVURJKSA-N
XLogP2.91
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 4-methyl-4-[[(3S)-3-(2-oxo-3H-indol-1-yl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

1-(1-Benzyl-piperidin-4-yl)-1,3-dihydro-indol-2-one
CID 3655995
SR-14150
CID 9905428
1-(1-Cyclooctylmethyl-piperidin-4-yl)-1,3-dihydro-indol-2-one
CID 10020165
1''-cyclooctylmethyl-1-methylspiro[2,3-dihydro-1H-indole-3,4''-(hexahydropyridine)]-2-one
CID 11544654
Methyl 2-[1'-(cycloheptylmethyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]acetate
CID 15982524
Methyl 2-(1'-hexyl-2-oxospiro[indole-3,4'-piperidine]-1-yl)acetate
CID 15982797
Methyl 2-[1'-(cyclohexylmethyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]acetate
CID 15983062
3-Ethyl-1-methyl-3-[4-(4-phenylpiperazin-1-yl)butyl]indol-2-one
CID 24854108
1-(1-(9-Methyl-9-azabicyclo[3.3.1]nonan-3-yl)indolin-2-one
CID 42602880
2-[1'-(Cyclooctylmethyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]ethyl acetate
CID 44404731
ethyl 4-[[(3S)-3-(2-oxo-3H-indol-1-yl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate
CID 71527981
ethyl 4-hydroxy-4-[[(3S)-3-(2-oxo-3H-indol-1-yl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate
CID 71528088

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-4-[[(3S)-3-(2-oxo-3H-indol-1-yl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-methyl-4-[[(3S)-3-(2-oxo-3H-indol-1-yl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate (CID 71528087) is ethyl 4-methyl-4-[[(3S)-3-(2-oxo-3H-indol-1-yl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-methyl-4-[[(3S)-3-(2-oxo-3H-indol-1-yl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-methyl-4-[[(3S)-3-(2-oxo-3H-indol-1-yl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate is CCOC(=O)N1CCC(C)(CN2CC[C@H](N3C(=O)Cc4ccccc43)C2)CC1.
What is the InChIKey of ethyl 4-methyl-4-[[(3S)-3-(2-oxo-3H-indol-1-yl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate?
The InChIKey is XYJGESNOBLCYIX-SFHVURJKSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-3-28-21(27)24-12-9-22(2,10-13-24)16-23-11-8-18(15-23)25-19-7-5-4-6-17(19)14-20(25)26/h4-7,18H,3,8-16H2,1-2H3/t18-/m0/s1.
What are the key properties of ethyl 4-methyl-4-[[(3S)-3-(2-oxo-3H-indol-1-yl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate?
ethyl 4-methyl-4-[[(3S)-3-(2-oxo-3H-indol-1-yl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 385.51 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-4-[[(3S)-3-(2-oxo-3H-indol-1-yl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 71528087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).