methyl 3-[(E)-2-pyridin-3-ylethenyl]-1H-indole-4-carboxylate

C17H14N2O2 — CID 53391528

IUPACmethyl 3-[(E)-2-pyridin-3-ylethenyl]-1H-indole-4-carboxylate
SMILESCOC(=O)c1cccc2[nH]cc(/C=C/c3cccnc3)c12
InChIInChI=1S/C17H14N2O2/c1-21-17(20)14-5-2-6-15-16(14)13(11-19-15)8-7-12-4-3-9-18-10-12/h2-11,19H,1H3/b8-7+
InChIKeyYWHRWSMDVNTJOL-BQYQJAHWSA-N
MW278.31 g/mol
LogP3.52
Rot. Bonds3

About methyl 3-[(E)-2-pyridin-3-ylethenyl]-1H-indole-4-carboxylate

methyl 3-[(E)-2-pyridin-3-ylethenyl]-1H-indole-4-carboxylate (PubChem CID 53391528) has the molecular formula C17H14N2O2 and a molecular weight of 278.31 g/mol. Its IUPAC name is methyl 3-[(E)-2-pyridin-3-ylethenyl]-1H-indole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(E)-2-pyridin-3-ylethenyl]-1H-indole-4-carboxylate
PubChem CID53391528
Molecular FormulaC17H14N2O2
Molecular Weight278.31 g/mol
Exact Mass278.11
IUPAC Namemethyl 3-[(E)-2-pyridin-3-ylethenyl]-1H-indole-4-carboxylate
SMILESCOC(=O)c1cccc2[nH]cc(/C=C/c3cccnc3)c12
InChIInChI=1S/C17H14N2O2/c1-21-17(20)14-5-2-6-15-16(14)13(11-19-15)8-7-12-4-3-9-18-10-12/h2-11,19H,1H3/b8-7+
InChIKeyYWHRWSMDVNTJOL-BQYQJAHWSA-N
XLogP3.52
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(E)-2-pyridin-3-ylethenyl]-1H-indole-4-carboxylate?
The IUPAC name of methyl 3-[(E)-2-pyridin-3-ylethenyl]-1H-indole-4-carboxylate (CID 53391528) is methyl 3-[(E)-2-pyridin-3-ylethenyl]-1H-indole-4-carboxylate.
What is the SMILES notation for methyl 3-[(E)-2-pyridin-3-ylethenyl]-1H-indole-4-carboxylate?
The canonical SMILES for methyl 3-[(E)-2-pyridin-3-ylethenyl]-1H-indole-4-carboxylate is COC(=O)c1cccc2[nH]cc(/C=C/c3cccnc3)c12.
What is the InChIKey of methyl 3-[(E)-2-pyridin-3-ylethenyl]-1H-indole-4-carboxylate?
The InChIKey is YWHRWSMDVNTJOL-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H14N2O2/c1-21-17(20)14-5-2-6-15-16(14)13(11-19-15)8-7-12-4-3-9-18-10-12/h2-11,19H,1H3/b8-7+.
What are the key properties of methyl 3-[(E)-2-pyridin-3-ylethenyl]-1H-indole-4-carboxylate?
methyl 3-[(E)-2-pyridin-3-ylethenyl]-1H-indole-4-carboxylate has a molecular weight of 278.31 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(E)-2-pyridin-3-ylethenyl]-1H-indole-4-carboxylate is sourced from PubChem (CID 53391528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).