methyl 2-hydroxy-5-[2-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]ethylamino]-5-oxopentanoate

C21H28N2O4 — CID 170990430

IUPACmethyl 2-hydroxy-5-[2-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]ethylamino]-5-oxopentanoate
SMILESC=CC(C)(C)c1[nH]c2ccccc2c1CCNC(=O)CCC(O)C(=O)OC
InChIInChI=1S/C21H28N2O4/c1-5-21(2,3)19-15(14-8-6-7-9-16(14)23-19)12-13-22-18(25)11-10-17(24)20(26)27-4/h5-9,17,23-24H,1,10-13H2,2-4H3,(H,22,25)
InChIKeyOJAWJOGVJGBZMT-UHFFFAOYSA-N
MW372.47 g/mol
LogP2.60
Rot. Bonds9

About methyl 2-hydroxy-5-[2-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]ethylamino]-5-oxopentanoate

methyl 2-hydroxy-5-[2-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]ethylamino]-5-oxopentanoate (PubChem CID 170990430) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is methyl 2-hydroxy-5-[2-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]ethylamino]-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-5-[2-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]ethylamino]-5-oxopentanoate
PubChem CID170990430
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Namemethyl 2-hydroxy-5-[2-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]ethylamino]-5-oxopentanoate
SMILESC=CC(C)(C)c1[nH]c2ccccc2c1CCNC(=O)CCC(O)C(=O)OC
InChIInChI=1S/C21H28N2O4/c1-5-21(2,3)19-15(14-8-6-7-9-16(14)23-19)12-13-22-18(25)11-10-17(24)20(26)27-4/h5-9,17,23-24H,1,10-13H2,2-4H3,(H,22,25)
InChIKeyOJAWJOGVJGBZMT-UHFFFAOYSA-N
XLogP2.60
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-5-[2-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]ethylamino]-5-oxopentanoate?
The IUPAC name of methyl 2-hydroxy-5-[2-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]ethylamino]-5-oxopentanoate (CID 170990430) is methyl 2-hydroxy-5-[2-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]ethylamino]-5-oxopentanoate.
What is the SMILES notation for methyl 2-hydroxy-5-[2-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]ethylamino]-5-oxopentanoate?
The canonical SMILES for methyl 2-hydroxy-5-[2-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]ethylamino]-5-oxopentanoate is C=CC(C)(C)c1[nH]c2ccccc2c1CCNC(=O)CCC(O)C(=O)OC.
What is the InChIKey of methyl 2-hydroxy-5-[2-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]ethylamino]-5-oxopentanoate?
The InChIKey is OJAWJOGVJGBZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-5-21(2,3)19-15(14-8-6-7-9-16(14)23-19)12-13-22-18(25)11-10-17(24)20(26)27-4/h5-9,17,23-24H,1,10-13H2,2-4H3,(H,22,25).
What are the key properties of methyl 2-hydroxy-5-[2-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]ethylamino]-5-oxopentanoate?
methyl 2-hydroxy-5-[2-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]ethylamino]-5-oxopentanoate has a molecular weight of 372.47 g/mol, XLogP of 2.60, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-5-[2-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]ethylamino]-5-oxopentanoate is sourced from PubChem (CID 170990430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).