(E)-3-(1-ethyl-5-methoxypyrrolo[2,3-b]pyridin-2-yl)prop-2-enoic acid

C13H14N2O3 — CID 143445377

IUPAC(E)-3-(1-ethyl-5-methoxypyrrolo[2,3-b]pyridin-2-yl)prop-2-enoic acid
SMILESCCn1c(/C=C/C(=O)O)cc2cc(OC)cnc21
InChIInChI=1S/C13H14N2O3/c1-3-15-10(4-5-12(16)17)6-9-7-11(18-2)8-14-13(9)15/h4-8H,3H2,1-2H3,(H,16,17)/b5-4+
InChIKeySYKSSFMNFYHMIF-SNAWJCMRSA-N
MW246.27 g/mol
LogP2.16
Rot. Bonds4

About (E)-3-(1-ethyl-5-methoxypyrrolo[2,3-b]pyridin-2-yl)prop-2-enoic acid

(E)-3-(1-ethyl-5-methoxypyrrolo[2,3-b]pyridin-2-yl)prop-2-enoic acid (PubChem CID 143445377) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is (E)-3-(1-ethyl-5-methoxypyrrolo[2,3-b]pyridin-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(1-ethyl-5-methoxypyrrolo[2,3-b]pyridin-2-yl)prop-2-enoic acid
PubChem CID143445377
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name(E)-3-(1-ethyl-5-methoxypyrrolo[2,3-b]pyridin-2-yl)prop-2-enoic acid
SMILESCCn1c(/C=C/C(=O)O)cc2cc(OC)cnc21
InChIInChI=1S/C13H14N2O3/c1-3-15-10(4-5-12(16)17)6-9-7-11(18-2)8-14-13(9)15/h4-8H,3H2,1-2H3,(H,16,17)/b5-4+
InChIKeySYKSSFMNFYHMIF-SNAWJCMRSA-N
XLogP2.16
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-5-methoxypyrrolo[2,3-b]pyridine-2-carboxylic acid
CID 90027529
3-(3-amino-5-methoxy-2-pyridinyl)prop-2-enoic acid
CID 68925502
1-[(4-chlorocyclohexyl)methyl]-5-methoxypyrrolo[2,3-b]pyridine-2-carbaldehyde
CID 143445358
(E)-3-[1-(4-methoxyphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enoic acid
CID 140775758
(E)-3-(6-chloro-8-methylimidazo[1,2-a]pyridin-3-yl)prop-2-enoic acid
CID 82531076
(E)-3-(2,6-difluoro-4-methoxyphenyl)prop-2-enoic acid
CID 23143267
CID 69129935
CID 69129935
(E)-3-(3,5-dimethoxyphenyl)prop-2-enoic acid;methane
CID 134814304
azane;3-(4-methoxyphenyl)prop-2-enoic acid
CID 69170701
(E)-3-(3,5-dimethoxyphenyl)prop-2-enoic acid;ethane
CID 142856131
3-(6-methoxy-5-methyl-3-pyridinyl)prop-2-enoic acid
CID 169460544
ethyl (E)-3-(5-methoxy-2-methyl-3-pyridinyl)prop-2-enoate
CID 142796744

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-ethyl-5-methoxypyrrolo[2,3-b]pyridin-2-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(1-ethyl-5-methoxypyrrolo[2,3-b]pyridin-2-yl)prop-2-enoic acid (CID 143445377) is (E)-3-(1-ethyl-5-methoxypyrrolo[2,3-b]pyridin-2-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(1-ethyl-5-methoxypyrrolo[2,3-b]pyridin-2-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(1-ethyl-5-methoxypyrrolo[2,3-b]pyridin-2-yl)prop-2-enoic acid is CCn1c(/C=C/C(=O)O)cc2cc(OC)cnc21.
What is the InChIKey of (E)-3-(1-ethyl-5-methoxypyrrolo[2,3-b]pyridin-2-yl)prop-2-enoic acid?
The InChIKey is SYKSSFMNFYHMIF-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-3-15-10(4-5-12(16)17)6-9-7-11(18-2)8-14-13(9)15/h4-8H,3H2,1-2H3,(H,16,17)/b5-4+.
What are the key properties of (E)-3-(1-ethyl-5-methoxypyrrolo[2,3-b]pyridin-2-yl)prop-2-enoic acid?
(E)-3-(1-ethyl-5-methoxypyrrolo[2,3-b]pyridin-2-yl)prop-2-enoic acid has a molecular weight of 246.27 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-ethyl-5-methoxypyrrolo[2,3-b]pyridin-2-yl)prop-2-enoic acid is sourced from PubChem (CID 143445377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).