butyl (E)-3-(2-pyrrolo[2,3-b]pyridin-1-ylphenyl)prop-2-enoate

C20H20N2O2 — CID 132512074

IUPACbutyl (E)-3-(2-pyrrolo[2,3-b]pyridin-1-ylphenyl)prop-2-enoate
SMILESCCCCOC(=O)/C=C/c1ccccc1-n1ccc2cccnc21
InChIInChI=1S/C20H20N2O2/c1-2-3-15-24-19(23)11-10-16-7-4-5-9-18(16)22-14-12-17-8-6-13-21-20(17)22/h4-14H,2-3,15H2,1H3/b11-10+
InChIKeyXNFRRITVJKBJBH-ZHACJKMWSA-N
MW320.39 g/mol
LogP4.38
Rot. Bonds6

About butyl (E)-3-(2-pyrrolo[2,3-b]pyridin-1-ylphenyl)prop-2-enoate

butyl (E)-3-(2-pyrrolo[2,3-b]pyridin-1-ylphenyl)prop-2-enoate (PubChem CID 132512074) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is butyl (E)-3-(2-pyrrolo[2,3-b]pyridin-1-ylphenyl)prop-2-enoate.

Molecular Properties

Compound Namebutyl (E)-3-(2-pyrrolo[2,3-b]pyridin-1-ylphenyl)prop-2-enoate
PubChem CID132512074
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Namebutyl (E)-3-(2-pyrrolo[2,3-b]pyridin-1-ylphenyl)prop-2-enoate
SMILESCCCCOC(=O)/C=C/c1ccccc1-n1ccc2cccnc21
InChIInChI=1S/C20H20N2O2/c1-2-3-15-24-19(23)11-10-16-7-4-5-9-18(16)22-14-12-17-8-6-13-21-20(17)22/h4-14H,2-3,15H2,1H3/b11-10+
InChIKeyXNFRRITVJKBJBH-ZHACJKMWSA-N
XLogP4.38
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-[3-[(E)-3-butoxy-3-oxoprop-1-enyl]-2-pyridin-2-ylsulfinylphenyl]prop-2-enoate
CID 135064350
butyl 3-[2-(dihydroxymethyl)phenyl]prop-2-enoate
CID 174613313
ethyl (E)-3-(2-butoxyphenyl)prop-2-enoate
CID 102534694
butyl 3-[2-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoate
CID 140807759
butyl (E)-3-[2-(1-methylbenzimidazol-2-yl)phenyl]prop-2-enoate
CID 57332316
butyl (E)-3-(3-methylquinolin-2-yl)prop-2-enoate
CID 101493047
butyl (E)-3-[2-[[methyl(pyridin-2-ylsulfonyl)amino]methyl]phenyl]prop-2-enoate
CID 135059528
butyl (E)-3-pyren-1-ylprop-2-enoate
CID 102493637
methyl 2-[(E)-3-butoxy-3-oxoprop-1-enyl]naphthalene-1-carboxylate
CID 71812562
butyl (E)-3-[2-(phenylcarbamoyl)phenyl]prop-2-enoate
CID 135014575
butyl (E)-3-[1-(dimethylcarbamoyloxy)naphthalen-2-yl]prop-2-enoate
CID 71615627
ethyl (E)-3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-pyridinyl]prop-2-enoate
CID 102051602

Frequently Asked Questions

What is the IUPAC name of butyl (E)-3-(2-pyrrolo[2,3-b]pyridin-1-ylphenyl)prop-2-enoate?
The IUPAC name of butyl (E)-3-(2-pyrrolo[2,3-b]pyridin-1-ylphenyl)prop-2-enoate (CID 132512074) is butyl (E)-3-(2-pyrrolo[2,3-b]pyridin-1-ylphenyl)prop-2-enoate.
What is the SMILES notation for butyl (E)-3-(2-pyrrolo[2,3-b]pyridin-1-ylphenyl)prop-2-enoate?
The canonical SMILES for butyl (E)-3-(2-pyrrolo[2,3-b]pyridin-1-ylphenyl)prop-2-enoate is CCCCOC(=O)/C=C/c1ccccc1-n1ccc2cccnc21.
What is the InChIKey of butyl (E)-3-(2-pyrrolo[2,3-b]pyridin-1-ylphenyl)prop-2-enoate?
The InChIKey is XNFRRITVJKBJBH-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H20N2O2/c1-2-3-15-24-19(23)11-10-16-7-4-5-9-18(16)22-14-12-17-8-6-13-21-20(17)22/h4-14H,2-3,15H2,1H3/b11-10+.
What are the key properties of butyl (E)-3-(2-pyrrolo[2,3-b]pyridin-1-ylphenyl)prop-2-enoate?
butyl (E)-3-(2-pyrrolo[2,3-b]pyridin-1-ylphenyl)prop-2-enoate has a molecular weight of 320.39 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (E)-3-(2-pyrrolo[2,3-b]pyridin-1-ylphenyl)prop-2-enoate is sourced from PubChem (CID 132512074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).