[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate

C22H30N2O3 — CID 11918953

IUPAC[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
SMILESC[C@@H]1[C@H](C)CCC[C@H]1NC(=O)COC(=O)CCCc1c[nH]c2ccccc12
InChIInChI=1S/C22H30N2O3/c1-15-7-5-11-19(16(15)2)24-21(25)14-27-22(26)12-6-8-17-13-23-20-10-4-3-9-18(17)20/h3-4,9-10,13,15-16,19,23H,5-8,11-12,14H2,1-2H3,(H,24,25)/t15-,16-,19-/m1/s1
InChIKeyLUNSEULJLQMMSX-GPMSIDNRSA-N
MW370.49 g/mol
LogP3.97
Rot. Bonds7

About [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate

[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate (PubChem CID 11918953) has the molecular formula C22H30N2O3 and a molecular weight of 370.49 g/mol. Its IUPAC name is [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate.

Molecular Properties

Compound Name[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
PubChem CID11918953
Molecular FormulaC22H30N2O3
Molecular Weight370.49 g/mol
Exact Mass370.23
IUPAC Name[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
SMILESC[C@@H]1[C@H](C)CCC[C@H]1NC(=O)COC(=O)CCCc1c[nH]c2ccccc12
InChIInChI=1S/C22H30N2O3/c1-15-7-5-11-19(16(15)2)24-21(25)14-27-22(26)12-6-8-17-13-23-20-10-4-3-9-18(17)20/h3-4,9-10,13,15-16,19,23H,5-8,11-12,14H2,1-2H3,(H,24,25)/t15-,16-,19-/m1/s1
InChIKeyLUNSEULJLQMMSX-GPMSIDNRSA-N
XLogP3.97
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate with MolForge

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Launch Full Analysis

Related Compounds

[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 7169328
[2-oxo-2-(propylamino)ethyl] 4-(1H-indol-3-yl)butanoate
CID 4024790
[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl] 4-(1H-indol-3-yl)butanoate
CID 9016665
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 7659140
[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-(1H-indol-3-yl)acetate
CID 7960340
[(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate
CID 11919601
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 2495066
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 2475685
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 11914891
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate
CID 11935461
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 11925032
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 1H-indole-3-carboxylate
CID 8606559

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate?
The IUPAC name of [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate (CID 11918953) is [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate.
What is the SMILES notation for [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate?
The canonical SMILES for [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate is C[C@@H]1[C@H](C)CCC[C@H]1NC(=O)COC(=O)CCCc1c[nH]c2ccccc12.
What is the InChIKey of [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate?
The InChIKey is LUNSEULJLQMMSX-GPMSIDNRSA-N. The full InChI is InChI=1S/C22H30N2O3/c1-15-7-5-11-19(16(15)2)24-21(25)14-27-22(26)12-6-8-17-13-23-20-10-4-3-9-18(17)20/h3-4,9-10,13,15-16,19,23H,5-8,11-12,14H2,1-2H3,(H,24,25)/t15-,16-,19-/m1/s1.
What are the key properties of [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate?
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate has a molecular weight of 370.49 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate is sourced from PubChem (CID 11918953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).