methyl 2-[(5-hydroperoxy-1H-indol-3-yl)methyl]pentanoate

C15H19NO4 — CID 87973015

IUPACmethyl 2-[(5-hydroperoxy-1H-indol-3-yl)methyl]pentanoate
SMILESCCCC(Cc1c[nH]c2ccc(OO)cc12)C(=O)OC
InChIInChI=1S/C15H19NO4/c1-3-4-10(15(17)19-2)7-11-9-16-14-6-5-12(20-18)8-13(11)14/h5-6,8-10,16,18H,3-4,7H2,1-2H3
InChIKeyZSWAWPPITHTOSQ-UHFFFAOYSA-N
MW277.32 g/mol
LogP3.15
Rot. Bonds6

About methyl 2-[(5-hydroperoxy-1H-indol-3-yl)methyl]pentanoate

methyl 2-[(5-hydroperoxy-1H-indol-3-yl)methyl]pentanoate (PubChem CID 87973015) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is methyl 2-[(5-hydroperoxy-1H-indol-3-yl)methyl]pentanoate.

Molecular Properties

Compound Namemethyl 2-[(5-hydroperoxy-1H-indol-3-yl)methyl]pentanoate
PubChem CID87973015
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Namemethyl 2-[(5-hydroperoxy-1H-indol-3-yl)methyl]pentanoate
SMILESCCCC(Cc1c[nH]c2ccc(OO)cc12)C(=O)OC
InChIInChI=1S/C15H19NO4/c1-3-4-10(15(17)19-2)7-11-9-16-14-6-5-12(20-18)8-13(11)14/h5-6,8-10,16,18H,3-4,7H2,1-2H3
InChIKeyZSWAWPPITHTOSQ-UHFFFAOYSA-N
XLogP3.15
TPSA71.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-2-(methoxycarbonylamino)-3-(5-methoxy-1H-indol-3-yl)propanoate
CID 59079811
methyl 2-amino-3-[5-(2-methoxyethoxy)-1H-indol-3-yl]propanoate
CID 123770984
2-[[3-[(2S)-3-methoxy-2-methyl-3-oxopropyl]-1H-indol-5-yl]oxy]acetic acid
CID 59909911
(2S)-2-amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid
CID 175665456
3-[1-(5-methoxy-1H-indol-3-yl)propan-2-yl-methylamino]propanoic acid
CID 84751647
methyl 2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoate
CID 14288547
methyl 2-amino-3-(5-amino-1H-indol-3-yl)propanoate
CID 22669210
methyl 3-(5-hydroxy-1H-indol-3-yl)-2-methylpropanoate
CID 66819072
(2S)-2-amino-3-(5-ethoxy-1H-indol-3-yl)propanoic acid
CID 131887373
3-amino-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-oxohexanamide;ethane
CID 145466112
methyl 2-bromo-3-(1H-indol-3-yl)propanoate
CID 82627645
2-(5-methoxy-1H-indol-3-yl)-N-propan-2-ylacetamide
CID 110847876

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-hydroperoxy-1H-indol-3-yl)methyl]pentanoate?
The IUPAC name of methyl 2-[(5-hydroperoxy-1H-indol-3-yl)methyl]pentanoate (CID 87973015) is methyl 2-[(5-hydroperoxy-1H-indol-3-yl)methyl]pentanoate.
What is the SMILES notation for methyl 2-[(5-hydroperoxy-1H-indol-3-yl)methyl]pentanoate?
The canonical SMILES for methyl 2-[(5-hydroperoxy-1H-indol-3-yl)methyl]pentanoate is CCCC(Cc1c[nH]c2ccc(OO)cc12)C(=O)OC.
What is the InChIKey of methyl 2-[(5-hydroperoxy-1H-indol-3-yl)methyl]pentanoate?
The InChIKey is ZSWAWPPITHTOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-3-4-10(15(17)19-2)7-11-9-16-14-6-5-12(20-18)8-13(11)14/h5-6,8-10,16,18H,3-4,7H2,1-2H3.
What are the key properties of methyl 2-[(5-hydroperoxy-1H-indol-3-yl)methyl]pentanoate?
methyl 2-[(5-hydroperoxy-1H-indol-3-yl)methyl]pentanoate has a molecular weight of 277.32 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-hydroperoxy-1H-indol-3-yl)methyl]pentanoate is sourced from PubChem (CID 87973015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).