ethyl 1-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]piperidine-3-carboxylate

C22H30N2O3 — CID 2999198

IUPACethyl 1-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(CC(=O)C=C2N(C)c3ccccc3C2(C)C)C1
InChIInChI=1S/C22H30N2O3/c1-5-27-21(26)16-9-8-12-24(14-16)15-17(25)13-20-22(2,3)18-10-6-7-11-19(18)23(20)4/h6-7,10-11,13,16H,5,8-9,12,14-15H2,1-4H3
InChIKeyPESPVVDTHYZOHB-UHFFFAOYSA-N
MW370.49 g/mol
LogP3.14
Rot. Bonds5

About ethyl 1-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]piperidine-3-carboxylate

ethyl 1-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]piperidine-3-carboxylate (PubChem CID 2999198) has the molecular formula C22H30N2O3 and a molecular weight of 370.49 g/mol. Its IUPAC name is ethyl 1-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]piperidine-3-carboxylate
PubChem CID2999198
Molecular FormulaC22H30N2O3
Molecular Weight370.49 g/mol
Exact Mass370.23
IUPAC Nameethyl 1-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(CC(=O)C=C2N(C)c3ccccc3C2(C)C)C1
InChIInChI=1S/C22H30N2O3/c1-5-27-21(26)16-9-8-12-24(14-16)15-17(25)13-20-22(2,3)18-10-6-7-11-19(18)23(20)4/h6-7,10-11,13,16H,5,8-9,12,14-15H2,1-4H3
InChIKeyPESPVVDTHYZOHB-UHFFFAOYSA-N
XLogP3.14
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(1,3,3-trimethylindol-2-ylidene)acetate
CID 3275142
ethyl (3S)-1-[2-(benzylamino)-2-oxoethyl]piperidine-3-carboxylate
CID 8532808
ethyl 1-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethyl]piperidine-3-carboxylate
CID 67767181
(3Z)-1-[4-(2-phenylethyl)piperazin-1-yl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 34943216
ethyl (3S)-1-[(2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)methyl]piperidine-3-carboxylate
CID 27276916
ethyl 1-[(E)-2-methylbut-2-enyl]piperidine-3-carboxylate
CID 44827929
ethyl (3S)-1-(2-phenylethyl)piperidine-3-carboxylate
CID 783175
(3Z)-1-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 56526157
(4E)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butanamide
CID 2330522
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] benzoate
CID 2355569
2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]acetic acid
CID 52903753
ethyl (3R)-1-[3-(14-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaenylidene)propyl]piperidine-3-carboxylate
CID 57216725

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]piperidine-3-carboxylate (CID 2999198) is ethyl 1-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(CC(=O)C=C2N(C)c3ccccc3C2(C)C)C1.
What is the InChIKey of ethyl 1-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]piperidine-3-carboxylate?
The InChIKey is PESPVVDTHYZOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O3/c1-5-27-21(26)16-9-8-12-24(14-16)15-17(25)13-20-22(2,3)18-10-6-7-11-19(18)23(20)4/h6-7,10-11,13,16H,5,8-9,12,14-15H2,1-4H3.
What are the key properties of ethyl 1-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]piperidine-3-carboxylate?
ethyl 1-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]piperidine-3-carboxylate has a molecular weight of 370.49 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]piperidine-3-carboxylate is sourced from PubChem (CID 2999198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).