ethyl 2-[2-hydroxy-3-(methoxycarbonyldiazenyl)indol-1-yl]acetate

C14H15N3O5 — CID 939662

IUPACethyl 2-[2-hydroxy-3-(methoxycarbonyldiazenyl)indol-1-yl]acetate
SMILESCCOC(=O)Cn1c(O)c(/N=N/C(=O)OC)c2ccccc21
InChIInChI=1S/C14H15N3O5/c1-3-22-11(18)8-17-10-7-5-4-6-9(10)12(13(17)19)15-16-14(20)21-2/h4-7,19H,3,8H2,1-2H3/b16-15+
InChIKeyANTXDGDQNMCISH-FOCLMDBBSA-N
MW305.29 g/mol
LogP2.76
Rot. Bonds4

About ethyl 2-[2-hydroxy-3-(methoxycarbonyldiazenyl)indol-1-yl]acetate

ethyl 2-[2-hydroxy-3-(methoxycarbonyldiazenyl)indol-1-yl]acetate (PubChem CID 939662) has the molecular formula C14H15N3O5 and a molecular weight of 305.29 g/mol. Its IUPAC name is ethyl 2-[2-hydroxy-3-(methoxycarbonyldiazenyl)indol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-hydroxy-3-(methoxycarbonyldiazenyl)indol-1-yl]acetate
PubChem CID939662
Molecular FormulaC14H15N3O5
Molecular Weight305.29 g/mol
Exact Mass305.10
IUPAC Nameethyl 2-[2-hydroxy-3-(methoxycarbonyldiazenyl)indol-1-yl]acetate
SMILESCCOC(=O)Cn1c(O)c(/N=N/C(=O)OC)c2ccccc21
InChIInChI=1S/C14H15N3O5/c1-3-22-11(18)8-17-10-7-5-4-6-9(10)12(13(17)19)15-16-14(20)21-2/h4-7,19H,3,8H2,1-2H3/b16-15+
InChIKeyANTXDGDQNMCISH-FOCLMDBBSA-N
XLogP2.76
TPSA102.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-hydroxy-3-(methoxycarbonyldiazenyl)indol-1-yl]acetate?
The IUPAC name of ethyl 2-[2-hydroxy-3-(methoxycarbonyldiazenyl)indol-1-yl]acetate (CID 939662) is ethyl 2-[2-hydroxy-3-(methoxycarbonyldiazenyl)indol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[2-hydroxy-3-(methoxycarbonyldiazenyl)indol-1-yl]acetate?
The canonical SMILES for ethyl 2-[2-hydroxy-3-(methoxycarbonyldiazenyl)indol-1-yl]acetate is CCOC(=O)Cn1c(O)c(/N=N/C(=O)OC)c2ccccc21.
What is the InChIKey of ethyl 2-[2-hydroxy-3-(methoxycarbonyldiazenyl)indol-1-yl]acetate?
The InChIKey is ANTXDGDQNMCISH-FOCLMDBBSA-N. The full InChI is InChI=1S/C14H15N3O5/c1-3-22-11(18)8-17-10-7-5-4-6-9(10)12(13(17)19)15-16-14(20)21-2/h4-7,19H,3,8H2,1-2H3/b16-15+.
What are the key properties of ethyl 2-[2-hydroxy-3-(methoxycarbonyldiazenyl)indol-1-yl]acetate?
ethyl 2-[2-hydroxy-3-(methoxycarbonyldiazenyl)indol-1-yl]acetate has a molecular weight of 305.29 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-hydroxy-3-(methoxycarbonyldiazenyl)indol-1-yl]acetate is sourced from PubChem (CID 939662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).