(E)-3-(1,3-benzoxazol-2-yl)-N-[2-(6-fluoro-1H-indol-3-yl)ethyl]prop-2-enamide

C20H16FN3O2 — CID 49409260

IUPAC(E)-3-(1,3-benzoxazol-2-yl)-N-[2-(6-fluoro-1H-indol-3-yl)ethyl]prop-2-enamide
SMILESO=C(/C=C/c1nc2ccccc2o1)NCCc1c[nH]c2cc(F)ccc12
InChIInChI=1S/C20H16FN3O2/c21-14-5-6-15-13(12-23-17(15)11-14)9-10-22-19(25)7-8-20-24-16-3-1-2-4-18(16)26-20/h1-8,11-12,23H,9-10H2,(H,22,25)/b8-7+
InChIKeyMMIPJYOPJBZTJO-BQYQJAHWSA-N
MW349.37 g/mol
LogP3.82
Rot. Bonds5

About (E)-3-(1,3-benzoxazol-2-yl)-N-[2-(6-fluoro-1H-indol-3-yl)ethyl]prop-2-enamide

(E)-3-(1,3-benzoxazol-2-yl)-N-[2-(6-fluoro-1H-indol-3-yl)ethyl]prop-2-enamide (PubChem CID 49409260) has the molecular formula C20H16FN3O2 and a molecular weight of 349.37 g/mol. Its IUPAC name is (E)-3-(1,3-benzoxazol-2-yl)-N-[2-(6-fluoro-1H-indol-3-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzoxazol-2-yl)-N-[2-(6-fluoro-1H-indol-3-yl)ethyl]prop-2-enamide
PubChem CID49409260
Molecular FormulaC20H16FN3O2
Molecular Weight349.37 g/mol
Exact Mass349.12
IUPAC Name(E)-3-(1,3-benzoxazol-2-yl)-N-[2-(6-fluoro-1H-indol-3-yl)ethyl]prop-2-enamide
SMILESO=C(/C=C/c1nc2ccccc2o1)NCCc1c[nH]c2cc(F)ccc12
InChIInChI=1S/C20H16FN3O2/c21-14-5-6-15-13(12-23-17(15)11-14)9-10-22-19(25)7-8-20-24-16-3-1-2-4-18(16)26-20/h1-8,11-12,23H,9-10H2,(H,22,25)/b8-7+
InChIKeyMMIPJYOPJBZTJO-BQYQJAHWSA-N
XLogP3.82
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 53.82
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

(E)-3-(1,3-benzoxazol-2-yl)-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
CID 17426636
2,6-difluoro-N-[2-(6-fluoro-1H-indol-3-yl)ethyl]benzamide
CID 49408660
N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylpropanamide
CID 49408649
N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-phenylpropanamide
CID 49409514
N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-(prop-2-enoylamino)benzamide
CID 167846587
(Z)-3-(1,3-benzoxazol-2-yl)-N-[2-(methanesulfonamido)ethyl]prop-2-enamide
CID 94653719
(E)-3-(4-hydroxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
CID 5458878
N-(2-amino-2-oxoethyl)-3-(1,3-benzoxazol-2-yl)prop-2-enamide
CID 76873687
(2R)-2-amino-N-[2-(6-fluoro-1H-indol-3-yl)ethyl]propanamide
CID 119280010
1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[2-(6-methyl-1H-indol-3-yl)ethyl]urea
CID 86880994
3-(5-ethylthiophen-2-yl)-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]prop-2-enamide
CID 4901690
1-(1-benzofuran-2-ylmethyl)-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine
CID 111887999

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzoxazol-2-yl)-N-[2-(6-fluoro-1H-indol-3-yl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzoxazol-2-yl)-N-[2-(6-fluoro-1H-indol-3-yl)ethyl]prop-2-enamide (CID 49409260) is (E)-3-(1,3-benzoxazol-2-yl)-N-[2-(6-fluoro-1H-indol-3-yl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzoxazol-2-yl)-N-[2-(6-fluoro-1H-indol-3-yl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzoxazol-2-yl)-N-[2-(6-fluoro-1H-indol-3-yl)ethyl]prop-2-enamide is O=C(/C=C/c1nc2ccccc2o1)NCCc1c[nH]c2cc(F)ccc12.
What is the InChIKey of (E)-3-(1,3-benzoxazol-2-yl)-N-[2-(6-fluoro-1H-indol-3-yl)ethyl]prop-2-enamide?
The InChIKey is MMIPJYOPJBZTJO-BQYQJAHWSA-N. The full InChI is InChI=1S/C20H16FN3O2/c21-14-5-6-15-13(12-23-17(15)11-14)9-10-22-19(25)7-8-20-24-16-3-1-2-4-18(16)26-20/h1-8,11-12,23H,9-10H2,(H,22,25)/b8-7+.
What are the key properties of (E)-3-(1,3-benzoxazol-2-yl)-N-[2-(6-fluoro-1H-indol-3-yl)ethyl]prop-2-enamide?
(E)-3-(1,3-benzoxazol-2-yl)-N-[2-(6-fluoro-1H-indol-3-yl)ethyl]prop-2-enamide has a molecular weight of 349.37 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzoxazol-2-yl)-N-[2-(6-fluoro-1H-indol-3-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 49409260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).