[(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate

C21H28N2O3 — CID 11919601

IUPAC[(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate
SMILESC[C@@H]1[C@@H](C)CCC[C@H]1NC(=O)[C@@H](C)OC(=O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C21H28N2O3/c1-13-7-6-10-18(14(13)2)23-21(25)15(3)26-20(24)11-16-12-22-19-9-5-4-8-17(16)19/h4-5,8-9,12-15,18,22H,6-7,10-11H2,1-3H3,(H,23,25)/t13-,14+,15+,18+/m0/s1
InChIKeyUHCZVZFKOMWLGH-LUXYFRNMSA-N
MW356.47 g/mol
LogP3.58
Rot. Bonds5

About [(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate

[(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate (PubChem CID 11919601) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is [(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate.

Molecular Properties

Compound Name[(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate
PubChem CID11919601
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name[(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate
SMILESC[C@@H]1[C@@H](C)CCC[C@H]1NC(=O)[C@@H](C)OC(=O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C21H28N2O3/c1-13-7-6-10-18(14(13)2)23-21(25)15(3)26-20(24)11-16-12-22-19-9-5-4-8-17(16)19/h4-5,8-9,12-15,18,22H,6-7,10-11H2,1-3H3,(H,23,25)/t13-,14+,15+,18+/m0/s1
InChIKeyUHCZVZFKOMWLGH-LUXYFRNMSA-N
XLogP3.58
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate with MolForge

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Related Compounds

[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate
CID 7259091
[(2R)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate
CID 30442437
[(2S)-1-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate
CID 30442448
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 11918953
[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
CID 11920436
[(2S)-1-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
CID 100839094
[(2R)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-benzamidoacetate
CID 11915773
[(2R)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate
CID 11932229
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate
CID 7960224
[(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate
CID 11929397
[(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135748769
[(2R)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetate
CID 11913798

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate?
The IUPAC name of [(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate (CID 11919601) is [(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate.
What is the SMILES notation for [(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate?
The canonical SMILES for [(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate is C[C@@H]1[C@@H](C)CCC[C@H]1NC(=O)[C@@H](C)OC(=O)Cc1c[nH]c2ccccc12.
What is the InChIKey of [(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate?
The InChIKey is UHCZVZFKOMWLGH-LUXYFRNMSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-13-7-6-10-18(14(13)2)23-21(25)15(3)26-20(24)11-16-12-22-19-9-5-4-8-17(16)19/h4-5,8-9,12-15,18,22H,6-7,10-11H2,1-3H3,(H,23,25)/t13-,14+,15+,18+/m0/s1.
What are the key properties of [(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate?
[(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate has a molecular weight of 356.47 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate is sourced from PubChem (CID 11919601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).