[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-indol-1-ylpropanoate

C21H25N3O3 — CID 55378756

IUPAC[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-indol-1-ylpropanoate
SMILESCC(OC(=O)CCn1ccc2ccccc21)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C21H25N3O3/c1-16(20(26)23-21(15-22)11-5-2-6-12-21)27-19(25)10-14-24-13-9-17-7-3-4-8-18(17)24/h3-4,7-9,13,16H,2,5-6,10-12,14H2,1H3,(H,23,26)
InChIKeyGIGMWBIPTBFIIR-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.31
Rot. Bonds6

About [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-indol-1-ylpropanoate

[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-indol-1-ylpropanoate (PubChem CID 55378756) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-indol-1-ylpropanoate.

Molecular Properties

Compound Name[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-indol-1-ylpropanoate
PubChem CID55378756
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-indol-1-ylpropanoate
SMILESCC(OC(=O)CCn1ccc2ccccc21)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C21H25N3O3/c1-16(20(26)23-21(15-22)11-5-2-6-12-21)27-19(25)10-14-24-13-9-17-7-3-4-8-18(17)24/h3-4,7-9,13,16H,2,5-6,10-12,14H2,1H3,(H,23,26)
InChIKeyGIGMWBIPTBFIIR-UHFFFAOYSA-N
XLogP3.31
TPSA84.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8922557
(1-anilino-1-oxopropan-2-yl) 3-indol-1-ylpropanoate
CID 86906520
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate
CID 8642505
[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-(pyrimidin-2-ylamino)propanoate
CID 55999934
[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(4-phenoxyphenoxy)acetate
CID 55509116
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-[(4-methoxybenzoyl)amino]acetate
CID 8788458
[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 3-indol-1-ylpropanoate
CID 55562675
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(4-bromophenyl)acetate
CID 8763963
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-hydroxynaphthalene-2-carboxylate
CID 7812266
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 8508382
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate
CID 7193924
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-benzoylbenzoate
CID 7203914

Frequently Asked Questions

What is the IUPAC name of [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-indol-1-ylpropanoate?
The IUPAC name of [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-indol-1-ylpropanoate (CID 55378756) is [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-indol-1-ylpropanoate.
What is the SMILES notation for [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-indol-1-ylpropanoate?
The canonical SMILES for [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-indol-1-ylpropanoate is CC(OC(=O)CCn1ccc2ccccc21)C(=O)NC1(C#N)CCCCC1.
What is the InChIKey of [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-indol-1-ylpropanoate?
The InChIKey is GIGMWBIPTBFIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-16(20(26)23-21(15-22)11-5-2-6-12-21)27-19(25)10-14-24-13-9-17-7-3-4-8-18(17)24/h3-4,7-9,13,16H,2,5-6,10-12,14H2,1H3,(H,23,26).
What are the key properties of [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-indol-1-ylpropanoate?
[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-indol-1-ylpropanoate has a molecular weight of 367.45 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-indol-1-ylpropanoate is sourced from PubChem (CID 55378756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).