(E)-3-(5-bromo-2,4-dimethoxyphenyl)-N-[2-(2-methylindol-1-yl)ethyl]prop-2-enamide

C22H23BrN2O3 — CID 71499383

IUPAC(E)-3-(5-bromo-2,4-dimethoxyphenyl)-N-[2-(2-methylindol-1-yl)ethyl]prop-2-enamide
SMILESCOc1cc(OC)c(/C=C/C(=O)NCCn2c(C)cc3ccccc32)cc1Br
InChIInChI=1S/C22H23BrN2O3/c1-15-12-16-6-4-5-7-19(16)25(15)11-10-24-22(26)9-8-17-13-18(23)21(28-3)14-20(17)27-2/h4-9,12-14H,10-11H2,1-3H3,(H,24,26)/b9-8+
InChIKeyHPFWSZOBXZFCEJ-CMDGGOBGSA-N
MW443.34 g/mol
LogP4.56
Rot. Bonds7

About (E)-3-(5-bromo-2,4-dimethoxyphenyl)-N-[2-(2-methylindol-1-yl)ethyl]prop-2-enamide

(E)-3-(5-bromo-2,4-dimethoxyphenyl)-N-[2-(2-methylindol-1-yl)ethyl]prop-2-enamide (PubChem CID 71499383) has the molecular formula C22H23BrN2O3 and a molecular weight of 443.34 g/mol. Its IUPAC name is (E)-3-(5-bromo-2,4-dimethoxyphenyl)-N-[2-(2-methylindol-1-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromo-2,4-dimethoxyphenyl)-N-[2-(2-methylindol-1-yl)ethyl]prop-2-enamide
PubChem CID71499383
Molecular FormulaC22H23BrN2O3
Molecular Weight443.34 g/mol
Exact Mass442.09
IUPAC Name(E)-3-(5-bromo-2,4-dimethoxyphenyl)-N-[2-(2-methylindol-1-yl)ethyl]prop-2-enamide
SMILESCOc1cc(OC)c(/C=C/C(=O)NCCn2c(C)cc3ccccc32)cc1Br
InChIInChI=1S/C22H23BrN2O3/c1-15-12-16-6-4-5-7-19(16)25(15)11-10-24-22(26)9-8-17-13-18(23)21(28-3)14-20(17)27-2/h4-9,12-14H,10-11H2,1-3H3,(H,24,26)/b9-8+
InChIKeyHPFWSZOBXZFCEJ-CMDGGOBGSA-N
XLogP4.56
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.34
LogP ≤ 54.56
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

N-[2-(2-methylindol-1-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 3655068
(E)-3-[4-[3-(dimethylamino)propoxy]phenyl]-N-[2-(2-methylindol-1-yl)ethyl]prop-2-enamide
CID 90677072
2-(3,4-dimethoxyphenyl)-N-[2-(2-methylindol-1-yl)ethyl]acetamide
CID 4690489
N-[2-(2-methylindol-1-yl)ethyl]acetamide
CID 4287474
(E)-N-[2-(5-fluoro-2-methylindol-1-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 71499289
4-bromo-N-[2-(2-methylindol-1-yl)ethyl]benzamide
CID 4144460
(E)-3-(4-chloro-3-methoxyphenyl)-N-[2-(5-fluoro-2-methylindol-1-yl)ethyl]prop-2-enamide
CID 71499382
(E)-3-(4-methoxyphenyl)-N-[2-[2-(trifluoromethyl)indol-1-yl]ethyl]prop-2-enamide
CID 90677050
3-amino-N-[2-(2-methylindol-1-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 90677061
N-[2-(2-methylindol-1-yl)ethyl]-2,2-diphenylacetamide
CID 3473428
3-(5-bromo-2,4-dimethoxyphenyl)prop-2-enoic acid
CID 876360
3,4,5-triethoxy-N-[2-(2-methylindol-1-yl)ethyl]benzamide
CID 3288194

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2,4-dimethoxyphenyl)-N-[2-(2-methylindol-1-yl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(5-bromo-2,4-dimethoxyphenyl)-N-[2-(2-methylindol-1-yl)ethyl]prop-2-enamide (CID 71499383) is (E)-3-(5-bromo-2,4-dimethoxyphenyl)-N-[2-(2-methylindol-1-yl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromo-2,4-dimethoxyphenyl)-N-[2-(2-methylindol-1-yl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromo-2,4-dimethoxyphenyl)-N-[2-(2-methylindol-1-yl)ethyl]prop-2-enamide is COc1cc(OC)c(/C=C/C(=O)NCCn2c(C)cc3ccccc32)cc1Br.
What is the InChIKey of (E)-3-(5-bromo-2,4-dimethoxyphenyl)-N-[2-(2-methylindol-1-yl)ethyl]prop-2-enamide?
The InChIKey is HPFWSZOBXZFCEJ-CMDGGOBGSA-N. The full InChI is InChI=1S/C22H23BrN2O3/c1-15-12-16-6-4-5-7-19(16)25(15)11-10-24-22(26)9-8-17-13-18(23)21(28-3)14-20(17)27-2/h4-9,12-14H,10-11H2,1-3H3,(H,24,26)/b9-8+.
What are the key properties of (E)-3-(5-bromo-2,4-dimethoxyphenyl)-N-[2-(2-methylindol-1-yl)ethyl]prop-2-enamide?
(E)-3-(5-bromo-2,4-dimethoxyphenyl)-N-[2-(2-methylindol-1-yl)ethyl]prop-2-enamide has a molecular weight of 443.34 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-2,4-dimethoxyphenyl)-N-[2-(2-methylindol-1-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 71499383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).