methyl 3-[(E)-2-pyridin-3-ylethenyl]-1H-indole-6-carboxylate

C17H14N2O2 — CID 53391723

IUPACmethyl 3-[(E)-2-pyridin-3-ylethenyl]-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(/C=C/c3cccnc3)c[nH]c2c1
InChIInChI=1S/C17H14N2O2/c1-21-17(20)13-6-7-15-14(11-19-16(15)9-13)5-4-12-3-2-8-18-10-12/h2-11,19H,1H3/b5-4+
InChIKeyFSRQDCSRSXMGRX-SNAWJCMRSA-N
MW278.31 g/mol
LogP3.52
Rot. Bonds3

About methyl 3-[(E)-2-pyridin-3-ylethenyl]-1H-indole-6-carboxylate

methyl 3-[(E)-2-pyridin-3-ylethenyl]-1H-indole-6-carboxylate (PubChem CID 53391723) 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-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(E)-2-pyridin-3-ylethenyl]-1H-indole-6-carboxylate
PubChem CID53391723
Molecular FormulaC17H14N2O2
Molecular Weight278.31 g/mol
Exact Mass278.11
IUPAC Namemethyl 3-[(E)-2-pyridin-3-ylethenyl]-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(/C=C/c3cccnc3)c[nH]c2c1
InChIInChI=1S/C17H14N2O2/c1-21-17(20)13-6-7-15-14(11-19-16(15)9-13)5-4-12-3-2-8-18-10-12/h2-11,19H,1H3/b5-4+
InChIKeyFSRQDCSRSXMGRX-SNAWJCMRSA-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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Related Compounds

Ethyl Beta-Carboline-3-Carboxylate
CID 105078
Indole-3-Carboxylic Acid
CID 69867
Methyl 9H-pyrido(3,4-b)indole-3-carboxylate
CID 107704
Tropisetron
CID 656665
methyl 1H-indole-5-carboxylate
CID 2737635
Methyl indole-3-carboxylate
CID 589098
Propyl beta-carboline-3-carboxylate
CID 123662
Tropisetron hydrochloride
CID 656664
SB 203186
CID 3272300
(3-endo)-8-Methyl-8-azabicyclo[3.2.1]oct-3-yl 1H-indole-3-carboxylic acid ester monohydrochloride
CID 9818540
1H-indole-6-carboxylic acid
CID 595230
methyl 1H-indole-4-carboxylate
CID 2733668

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(E)-2-pyridin-3-ylethenyl]-1H-indole-6-carboxylate?
The IUPAC name of methyl 3-[(E)-2-pyridin-3-ylethenyl]-1H-indole-6-carboxylate (CID 53391723) is methyl 3-[(E)-2-pyridin-3-ylethenyl]-1H-indole-6-carboxylate.
What is the SMILES notation for methyl 3-[(E)-2-pyridin-3-ylethenyl]-1H-indole-6-carboxylate?
The canonical SMILES for methyl 3-[(E)-2-pyridin-3-ylethenyl]-1H-indole-6-carboxylate is COC(=O)c1ccc2c(/C=C/c3cccnc3)c[nH]c2c1.
What is the InChIKey of methyl 3-[(E)-2-pyridin-3-ylethenyl]-1H-indole-6-carboxylate?
The InChIKey is FSRQDCSRSXMGRX-SNAWJCMRSA-N. The full InChI is InChI=1S/C17H14N2O2/c1-21-17(20)13-6-7-15-14(11-19-16(15)9-13)5-4-12-3-2-8-18-10-12/h2-11,19H,1H3/b5-4+.
What are the key properties of methyl 3-[(E)-2-pyridin-3-ylethenyl]-1H-indole-6-carboxylate?
methyl 3-[(E)-2-pyridin-3-ylethenyl]-1H-indole-6-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-6-carboxylate is sourced from PubChem (CID 53391723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).