[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate

C20H26N2O3 — CID 7169328

IUPAC[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
SMILESC[C@H]1CCCC[C@@H]1NC(=O)COC(=O)CCc1c[nH]c2ccccc12
InChIInChI=1S/C20H26N2O3/c1-14-6-2-4-8-17(14)22-19(23)13-25-20(24)11-10-15-12-21-18-9-5-3-7-16(15)18/h3,5,7,9,12,14,17,21H,2,4,6,8,10-11,13H2,1H3,(H,22,23)/t14-,17-/m0/s1
InChIKeyHIWMDLUNVFJBRT-YOEHRIQHSA-N
MW342.44 g/mol
LogP3.34
Rot. Bonds6

About [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate

[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate (PubChem CID 7169328) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
PubChem CID7169328
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Name[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
SMILESC[C@H]1CCCC[C@@H]1NC(=O)COC(=O)CCc1c[nH]c2ccccc12
InChIInChI=1S/C20H26N2O3/c1-14-6-2-4-8-17(14)22-19(23)13-25-20(24)11-10-15-12-21-18-9-5-3-7-16(15)18/h3,5,7,9,12,14,17,21H,2,4,6,8,10-11,13H2,1H3,(H,22,23)/t14-,17-/m0/s1
InChIKeyHIWMDLUNVFJBRT-YOEHRIQHSA-N
XLogP3.34
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate with MolForge

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Related Compounds

[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 11918953
[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-(1H-indol-3-yl)acetate
CID 7960340
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 1H-indole-3-carboxylate
CID 8606559
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 2577795
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 7169307
[2-(ethylcarbamoylamino)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 4270679
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 3-(1H-indol-3-yl)propanoate
CID 40651024
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 8613028
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7251351
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-bromo-1H-indole-2-carboxylate
CID 46459756
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 8906725
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 7169318

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate?
The IUPAC name of [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate (CID 7169328) is [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate?
The canonical SMILES for [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate is C[C@H]1CCCC[C@@H]1NC(=O)COC(=O)CCc1c[nH]c2ccccc12.
What is the InChIKey of [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate?
The InChIKey is HIWMDLUNVFJBRT-YOEHRIQHSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-14-6-2-4-8-17(14)22-19(23)13-25-20(24)11-10-15-12-21-18-9-5-3-7-16(15)18/h3,5,7,9,12,14,17,21H,2,4,6,8,10-11,13H2,1H3,(H,22,23)/t14-,17-/m0/s1.
What are the key properties of [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate?
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate has a molecular weight of 342.44 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 7169328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).