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

C18H19N3O3 — CID 8607284

IUPAC[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 1H-indole-3-carboxylate
SMILESN#CC1(NC(=O)COC(=O)c2c[nH]c3ccccc23)CCCCC1
InChIInChI=1S/C18H19N3O3/c19-12-18(8-4-1-5-9-18)21-16(22)11-24-17(23)14-10-20-15-7-3-2-6-13(14)15/h2-3,6-7,10,20H,1,4-5,8-9,11H2,(H,21,22)
InChIKeyCBGWQELQNCBXNM-UHFFFAOYSA-N
MW325.37 g/mol
LogP2.67
Rot. Bonds4

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

[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 1H-indole-3-carboxylate (PubChem CID 8607284) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 1H-indole-3-carboxylate.

Molecular Properties

Compound Name[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 1H-indole-3-carboxylate
PubChem CID8607284
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 1H-indole-3-carboxylate
SMILESN#CC1(NC(=O)COC(=O)c2c[nH]c3ccccc23)CCCCC1
InChIInChI=1S/C18H19N3O3/c19-12-18(8-4-1-5-9-18)21-16(22)11-24-17(23)14-10-20-15-7-3-2-6-13(14)15/h2-3,6-7,10,20H,1,4-5,8-9,11H2,(H,21,22)
InChIKeyCBGWQELQNCBXNM-UHFFFAOYSA-N
XLogP2.67
TPSA94.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] naphthalene-1-carboxylate
CID 7377287
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-bromobenzoate
CID 7476853
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-benzoylbenzoate
CID 7865547
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 7505736
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] anthracene-9-carboxylate
CID 7786656
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 1-ethylindole-3-carboxylate
CID 46640429
N-[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-4-oxo-1H-quinoline-3-carboxamide
CID 87017576
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(difluoromethoxy)benzoate
CID 7609690
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate
CID 7522779
(3R)-N-(1-cyanocyclopentyl)-3-(1H-indol-3-yl)butanamide
CID 99798995
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666414
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(4-hydroxyphenyl)quinoline-4-carboxylate
CID 135766674

Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 1H-indole-3-carboxylate?
The IUPAC name of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 1H-indole-3-carboxylate (CID 8607284) is [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 1H-indole-3-carboxylate.
What is the SMILES notation for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 1H-indole-3-carboxylate?
The canonical SMILES for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 1H-indole-3-carboxylate is N#CC1(NC(=O)COC(=O)c2c[nH]c3ccccc23)CCCCC1.
What is the InChIKey of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 1H-indole-3-carboxylate?
The InChIKey is CBGWQELQNCBXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3/c19-12-18(8-4-1-5-9-18)21-16(22)11-24-17(23)14-10-20-15-7-3-2-6-13(14)15/h2-3,6-7,10,20H,1,4-5,8-9,11H2,(H,21,22).
What are the key properties of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 1H-indole-3-carboxylate?
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 1H-indole-3-carboxylate has a molecular weight of 325.37 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 1H-indole-3-carboxylate is sourced from PubChem (CID 8607284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).