[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C21H28N2O5 — CID 8947395

IUPAC[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCCc1cccc2c(C(=O)COC(=O)CCCNC(=O)OC(C)(C)C)c[nH]c12
InChIInChI=1S/C21H28N2O5/c1-5-14-8-6-9-15-16(12-23-19(14)15)17(24)13-27-18(25)10-7-11-22-20(26)28-21(2,3)4/h6,8-9,12,23H,5,7,10-11,13H2,1-4H3,(H,22,26)
InChIKeyASMVBNLZSHJMCZ-UHFFFAOYSA-N
MW388.46 g/mol
LogP3.76
Rot. Bonds8

About [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 8947395) has the molecular formula C21H28N2O5 and a molecular weight of 388.46 g/mol. Its IUPAC name is [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Name[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID8947395
Molecular FormulaC21H28N2O5
Molecular Weight388.46 g/mol
Exact Mass388.20
IUPAC Name[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCCc1cccc2c(C(=O)COC(=O)CCCNC(=O)OC(C)(C)C)c[nH]c12
InChIInChI=1S/C21H28N2O5/c1-5-14-8-6-9-15-16(12-23-19(14)15)17(24)13-27-18(25)10-7-11-22-20(26)28-21(2,3)4/h6,8-9,12,23H,5,7,10-11,13H2,1-4H3,(H,22,26)
InChIKeyASMVBNLZSHJMCZ-UHFFFAOYSA-N
XLogP3.76
TPSA97.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-phenoxybutanoate
CID 7185937
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 7659172
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 7871052
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate
CID 40699473
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8947660
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 18286411
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
CID 8671719
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate
CID 7856439
trans-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 7777256
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 2-(2-methylphenoxy)acetate
CID 7767738
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 40701511
tert-butyl N-[2-[(7-hydroxy-1H-indole-3-carbonyl)amino]ethyl]carbamate
CID 135140889

Frequently Asked Questions

What is the IUPAC name of [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 8947395) is [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CCc1cccc2c(C(=O)COC(=O)CCCNC(=O)OC(C)(C)C)c[nH]c12.
What is the InChIKey of [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is ASMVBNLZSHJMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O5/c1-5-14-8-6-9-15-16(12-23-19(14)15)17(24)13-27-18(25)10-7-11-22-20(26)28-21(2,3)4/h6,8-9,12,23H,5,7,10-11,13H2,1-4H3,(H,22,26).
What are the key properties of [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 388.46 g/mol, XLogP of 3.76, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 8947395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).