[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 1H-indole-3-carboxylate

C18H22N2O3 — CID 8606559

IUPAC[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 1H-indole-3-carboxylate
SMILESC[C@H]1CCCC[C@@H]1NC(=O)COC(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C18H22N2O3/c1-12-6-2-4-8-15(12)20-17(21)11-23-18(22)14-10-19-16-9-5-3-7-13(14)16/h3,5,7,9-10,12,15,19H,2,4,6,8,11H2,1H3,(H,20,21)/t12-,15-/m0/s1
InChIKeyZQUYTYTYHGKRJC-WFASDCNBSA-N
MW314.38 g/mol
LogP3.02
Rot. Bonds4

About [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 1H-indole-3-carboxylate

[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 1H-indole-3-carboxylate (PubChem CID 8606559) has the molecular formula C18H22N2O3 and a molecular weight of 314.38 g/mol. Its IUPAC name is [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 1H-indole-3-carboxylate.

Molecular Properties

Compound Name[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 1H-indole-3-carboxylate
PubChem CID8606559
Molecular FormulaC18H22N2O3
Molecular Weight314.38 g/mol
Exact Mass314.16
IUPAC Name[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 1H-indole-3-carboxylate
SMILESC[C@H]1CCCC[C@@H]1NC(=O)COC(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C18H22N2O3/c1-12-6-2-4-8-15(12)20-17(21)11-23-18(22)14-10-19-16-9-5-3-7-13(14)16/h3,5,7,9-10,12,15,19H,2,4,6,8,11H2,1H3,(H,20,21)/t12-,15-/m0/s1
InChIKeyZQUYTYTYHGKRJC-WFASDCNBSA-N
XLogP3.02
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 1H-indole-3-carboxylate with MolForge

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Related Compounds

[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 7169328
2-(1H-indol-3-yl)-N-[(1S,2R)-2-methylcyclohexyl]-2-oxoacetamide
CID 7117325
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-bromo-1H-indole-2-carboxylate
CID 46459756
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] benzoate
CID 2516908
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] anthracene-9-carboxylate
CID 4846229
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-benzoylbenzoate
CID 7470473
[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-(1H-indol-3-yl)acetate
CID 7960340
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7724731
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate
CID 9009469
[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 1H-indole-3-carboxylate
CID 7888882
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2407623
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2-amino-3-methylbenzoate
CID 46815202

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 1H-indole-3-carboxylate?
The IUPAC name of [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 1H-indole-3-carboxylate (CID 8606559) is [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 1H-indole-3-carboxylate.
What is the SMILES notation for [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 1H-indole-3-carboxylate?
The canonical SMILES for [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 1H-indole-3-carboxylate is C[C@H]1CCCC[C@@H]1NC(=O)COC(=O)c1c[nH]c2ccccc12.
What is the InChIKey of [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 1H-indole-3-carboxylate?
The InChIKey is ZQUYTYTYHGKRJC-WFASDCNBSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-12-6-2-4-8-15(12)20-17(21)11-23-18(22)14-10-19-16-9-5-3-7-13(14)16/h3,5,7,9-10,12,15,19H,2,4,6,8,11H2,1H3,(H,20,21)/t12-,15-/m0/s1.
What are the key properties of [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 1H-indole-3-carboxylate?
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 1H-indole-3-carboxylate has a molecular weight of 314.38 g/mol, XLogP of 3.02, 4 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] 1H-indole-3-carboxylate is sourced from PubChem (CID 8606559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).