(E)-N-(furan-2-ylmethyl)-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enamide

C21H17N3O2 — CID 155542967

IUPAC(E)-N-(furan-2-ylmethyl)-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enamide
SMILESO=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCc1ccco1
InChIInChI=1S/C21H17N3O2/c25-20(22-13-17-7-4-10-26-17)9-8-15-11-18-19(14-24-21(18)23-12-15)16-5-2-1-3-6-16/h1-12,14H,13H2,(H,22,25)(H,23,24)/b9-8+
InChIKeyVDGBZGAYCKKENE-CMDGGOBGSA-N
MW343.39 g/mol
LogP4.15
Rot. Bonds5

About (E)-N-(furan-2-ylmethyl)-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enamide

(E)-N-(furan-2-ylmethyl)-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enamide (PubChem CID 155542967) has the molecular formula C21H17N3O2 and a molecular weight of 343.39 g/mol. Its IUPAC name is (E)-N-(furan-2-ylmethyl)-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(furan-2-ylmethyl)-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enamide
PubChem CID155542967
Molecular FormulaC21H17N3O2
Molecular Weight343.39 g/mol
Exact Mass343.13
IUPAC Name(E)-N-(furan-2-ylmethyl)-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enamide
SMILESO=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCc1ccco1
InChIInChI=1S/C21H17N3O2/c25-20(22-13-17-7-4-10-26-17)9-8-15-11-18-19(14-24-21(18)23-12-15)16-5-2-1-3-6-16/h1-12,14H,13H2,(H,22,25)(H,23,24)/b9-8+
InChIKeyVDGBZGAYCKKENE-CMDGGOBGSA-N
XLogP4.15
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(furan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 21976428
2-[[7-(Furan-2-ylmethyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]ethanol
CID 661878
5-[(1R)-2-amino-1-phenylethoxy]-2-(furan-3-yl)-3-{1H-pyrrolo[2,3-b]pyridin-3-yl}pyridine
CID 71581423
3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
CID 23625310
7-(furan-2-ylmethyl)-N-(3-imidazol-1-ylpropyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 2930286
6-(2-Furyl)-5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridine
CID 11952665
(E)-3-(1,2,3,4,5,6-hexahydropyrido[2,3-b][1,5]diazocin-8-yl)-N-methyl-N-((3-methylbenzofuran-2-yl)methyl)acrylamide
CID 24891659
(E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(4-oxo-2,3,5,6-tetrahydro-1H-pyrido[2,3-b][1,5]diazocin-8-yl)prop-2-enamide
CID 45487644
N-[4-fluoro-3-(6-fluoro-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]furan-2-carboxamide
CID 76332422
furan-2-yl-[(7R)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]methanone
CID 118911560
1-(furan-2-ylmethyl)-3-[4-(3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]urea
CID 137652151
4-[5-(furan-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]morpholine
CID 166628404

Frequently Asked Questions

What is the IUPAC name of (E)-N-(furan-2-ylmethyl)-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enamide?
The IUPAC name of (E)-N-(furan-2-ylmethyl)-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enamide (CID 155542967) is (E)-N-(furan-2-ylmethyl)-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(furan-2-ylmethyl)-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(furan-2-ylmethyl)-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enamide is O=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCc1ccco1.
What is the InChIKey of (E)-N-(furan-2-ylmethyl)-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enamide?
The InChIKey is VDGBZGAYCKKENE-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H17N3O2/c25-20(22-13-17-7-4-10-26-17)9-8-15-11-18-19(14-24-21(18)23-12-15)16-5-2-1-3-6-16/h1-12,14H,13H2,(H,22,25)(H,23,24)/b9-8+.
What are the key properties of (E)-N-(furan-2-ylmethyl)-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enamide?
(E)-N-(furan-2-ylmethyl)-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enamide has a molecular weight of 343.39 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(furan-2-ylmethyl)-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enamide is sourced from PubChem (CID 155542967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).