methyl 1-[1-(6-azido-2-pyridinyl)ethyl]-5-fluoroindole-3-carboxylate

C17H14FN5O2 — CID 150035735

IUPACmethyl 1-[1-(6-azido-2-pyridinyl)ethyl]-5-fluoroindole-3-carboxylate
SMILESCOC(=O)c1cn(C(C)c2cccc(N=[N+]=[N-])n2)c2ccc(F)cc12
InChIInChI=1S/C17H14FN5O2/c1-10(14-4-3-5-16(20-14)21-22-19)23-9-13(17(24)25-2)12-8-11(18)6-7-15(12)23/h3-10H,1-2H3
InChIKeyDIFGVAVQVQVCES-UHFFFAOYSA-N
MW339.33 g/mol
LogP4.51
Rot. Bonds4

About methyl 1-[1-(6-azido-2-pyridinyl)ethyl]-5-fluoroindole-3-carboxylate

methyl 1-[1-(6-azido-2-pyridinyl)ethyl]-5-fluoroindole-3-carboxylate (PubChem CID 150035735) has the molecular formula C17H14FN5O2 and a molecular weight of 339.33 g/mol. Its IUPAC name is methyl 1-[1-(6-azido-2-pyridinyl)ethyl]-5-fluoroindole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[1-(6-azido-2-pyridinyl)ethyl]-5-fluoroindole-3-carboxylate
PubChem CID150035735
Molecular FormulaC17H14FN5O2
Molecular Weight339.33 g/mol
Exact Mass339.11
IUPAC Namemethyl 1-[1-(6-azido-2-pyridinyl)ethyl]-5-fluoroindole-3-carboxylate
SMILESCOC(=O)c1cn(C(C)c2cccc(N=[N+]=[N-])n2)c2ccc(F)cc12
InChIInChI=1S/C17H14FN5O2/c1-10(14-4-3-5-16(20-14)21-22-19)23-9-13(17(24)25-2)12-8-11(18)6-7-15(12)23/h3-10H,1-2H3
InChIKeyDIFGVAVQVQVCES-UHFFFAOYSA-N
XLogP4.51
TPSA92.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.33
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[1-(6-azido-2-pyridinyl)ethyl]-5-fluoroindole-3-carboxylate?
The IUPAC name of methyl 1-[1-(6-azido-2-pyridinyl)ethyl]-5-fluoroindole-3-carboxylate (CID 150035735) is methyl 1-[1-(6-azido-2-pyridinyl)ethyl]-5-fluoroindole-3-carboxylate.
What is the SMILES notation for methyl 1-[1-(6-azido-2-pyridinyl)ethyl]-5-fluoroindole-3-carboxylate?
The canonical SMILES for methyl 1-[1-(6-azido-2-pyridinyl)ethyl]-5-fluoroindole-3-carboxylate is COC(=O)c1cn(C(C)c2cccc(N=[N+]=[N-])n2)c2ccc(F)cc12.
What is the InChIKey of methyl 1-[1-(6-azido-2-pyridinyl)ethyl]-5-fluoroindole-3-carboxylate?
The InChIKey is DIFGVAVQVQVCES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN5O2/c1-10(14-4-3-5-16(20-14)21-22-19)23-9-13(17(24)25-2)12-8-11(18)6-7-15(12)23/h3-10H,1-2H3.
What are the key properties of methyl 1-[1-(6-azido-2-pyridinyl)ethyl]-5-fluoroindole-3-carboxylate?
methyl 1-[1-(6-azido-2-pyridinyl)ethyl]-5-fluoroindole-3-carboxylate has a molecular weight of 339.33 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[1-(6-azido-2-pyridinyl)ethyl]-5-fluoroindole-3-carboxylate is sourced from PubChem (CID 150035735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).