[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 1-ethylindole-3-carboxylate

C20H23N3O3 — CID 46640429

IUPAC[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 1-ethylindole-3-carboxylate
SMILESCCn1cc(C(=O)OCC(=O)NC2(C#N)CCCCC2)c2ccccc21
InChIInChI=1S/C20H23N3O3/c1-2-23-12-16(15-8-4-5-9-17(15)23)19(25)26-13-18(24)22-20(14-21)10-6-3-7-11-20/h4-5,8-9,12H,2-3,6-7,10-11,13H2,1H3,(H,22,24)
InChIKeyMTSFMOHUADOWCJ-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.16
Rot. Bonds5

About [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 1-ethylindole-3-carboxylate

[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 1-ethylindole-3-carboxylate (PubChem CID 46640429) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 1-ethylindole-3-carboxylate.

Molecular Properties

Compound Name[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 1-ethylindole-3-carboxylate
PubChem CID46640429
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 1-ethylindole-3-carboxylate
SMILESCCn1cc(C(=O)OCC(=O)NC2(C#N)CCCCC2)c2ccccc21
InChIInChI=1S/C20H23N3O3/c1-2-23-12-16(15-8-4-5-9-17(15)23)19(25)26-13-18(24)22-20(14-21)10-6-3-7-11-20/h4-5,8-9,12H,2-3,6-7,10-11,13H2,1H3,(H,22,24)
InChIKeyMTSFMOHUADOWCJ-UHFFFAOYSA-N
XLogP3.16
TPSA84.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] naphthalene-1-carboxylate
CID 7377287
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 1H-indole-3-carboxylate
CID 8607284
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-bromobenzoate
CID 7476853
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 7505736
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-benzoylbenzoate
CID 7865547
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] anthracene-9-carboxylate
CID 7786656
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
CID 7605431
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9066807
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(difluoromethoxy)benzoate
CID 7609690
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666414
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate
CID 7522779
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate
CID 27112401

Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 1-ethylindole-3-carboxylate?
The IUPAC name of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 1-ethylindole-3-carboxylate (CID 46640429) is [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 1-ethylindole-3-carboxylate.
What is the SMILES notation for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 1-ethylindole-3-carboxylate?
The canonical SMILES for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 1-ethylindole-3-carboxylate is CCn1cc(C(=O)OCC(=O)NC2(C#N)CCCCC2)c2ccccc21.
What is the InChIKey of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 1-ethylindole-3-carboxylate?
The InChIKey is MTSFMOHUADOWCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-2-23-12-16(15-8-4-5-9-17(15)23)19(25)26-13-18(24)22-20(14-21)10-6-3-7-11-20/h4-5,8-9,12H,2-3,6-7,10-11,13H2,1H3,(H,22,24).
What are the key properties of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 1-ethylindole-3-carboxylate?
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 1-ethylindole-3-carboxylate has a molecular weight of 353.42 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 1-ethylindole-3-carboxylate is sourced from PubChem (CID 46640429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).