methyl 6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

C16H16N2O2 — CID 156715206

IUPACmethyl 6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESC=C/C(=C\C=C/C)c1ccc2cc(C(=O)OC)[nH]c2n1
InChIInChI=1S/C16H16N2O2/c1-4-6-7-11(5-2)13-9-8-12-10-14(16(19)20-3)18-15(12)17-13/h4-10H,2H2,1,3H3,(H,17,18)/b6-4-,11-7+
InChIKeyBZINZIFTCJQWMT-WXVRQDIQSA-N
MW268.32 g/mol
LogP3.49
Rot. Bonds4

About methyl 6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 156715206) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is methyl 6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID156715206
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Namemethyl 6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESC=C/C(=C\C=C/C)c1ccc2cc(C(=O)OC)[nH]c2n1
InChIInChI=1S/C16H16N2O2/c1-4-6-7-11(5-2)13-9-8-12-10-14(16(19)20-3)18-15(12)17-13/h4-10H,2H2,1,3H3,(H,17,18)/b6-4-,11-7+
InChIKeyBZINZIFTCJQWMT-WXVRQDIQSA-N
XLogP3.49
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (CID 156715206) is methyl 6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is C=C/C(=C\C=C/C)c1ccc2cc(C(=O)OC)[nH]c2n1.
What is the InChIKey of methyl 6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is BZINZIFTCJQWMT-WXVRQDIQSA-N. The full InChI is InChI=1S/C16H16N2O2/c1-4-6-7-11(5-2)13-9-8-12-10-14(16(19)20-3)18-15(12)17-13/h4-10H,2H2,1,3H3,(H,17,18)/b6-4-,11-7+.
What are the key properties of methyl 6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 268.32 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 156715206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).