(E)-3-(4-aminophenyl)-N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]prop-2-enamide

C21H22FN3O — CID 89218836

IUPAC(E)-3-(4-aminophenyl)-N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]prop-2-enamide
SMILESCc1[nH]c2c(F)ccc(C)c2c1CCNC(=O)/C=C/c1ccc(N)cc1
InChIInChI=1S/C21H22FN3O/c1-13-3-9-18(22)21-20(13)17(14(2)25-21)11-12-24-19(26)10-6-15-4-7-16(23)8-5-15/h3-10,25H,11-12,23H2,1-2H3,(H,24,26)/b10-6+
InChIKeyBOBDMPHUWFJKFJ-UXBLZVDNSA-N
MW351.43 g/mol
LogP3.88
Rot. Bonds5

About (E)-3-(4-aminophenyl)-N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]prop-2-enamide

(E)-3-(4-aminophenyl)-N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]prop-2-enamide (PubChem CID 89218836) has the molecular formula C21H22FN3O and a molecular weight of 351.43 g/mol. Its IUPAC name is (E)-3-(4-aminophenyl)-N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-aminophenyl)-N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]prop-2-enamide
PubChem CID89218836
Molecular FormulaC21H22FN3O
Molecular Weight351.43 g/mol
Exact Mass351.17
IUPAC Name(E)-3-(4-aminophenyl)-N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]prop-2-enamide
SMILESCc1[nH]c2c(F)ccc(C)c2c1CCNC(=O)/C=C/c1ccc(N)cc1
InChIInChI=1S/C21H22FN3O/c1-13-3-9-18(22)21-20(13)17(14(2)25-21)11-12-24-19(26)10-6-15-4-7-16(23)8-5-15/h3-10,25H,11-12,23H2,1-2H3,(H,24,26)/b10-6+
InChIKeyBOBDMPHUWFJKFJ-UXBLZVDNSA-N
XLogP3.88
TPSA70.91 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(dimethylamino)phenyl]-N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]prop-2-enamide
CID 25160176
N-[2-(4,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 91138796
N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-3-[3-(piperazin-1-ylmethyl)phenyl]prop-2-enamide
CID 69174813
(E)-3-(4-aminophenyl)-N-[2-(3-methylphenyl)ethyl]prop-2-enamide
CID 115343949
(E)-3-(4-aminophenyl)-N-[2-(methylsulfamoyl)ethyl]prop-2-enamide
CID 106336595
4-cyano-N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]benzamide
CID 25173241
(E)-N-(4-aminobutyl)-3-(4-aminophenyl)prop-2-enamide
CID 113290885
3-[(E)-3-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethylamino]-2-methyl-3-oxoprop-1-enyl]benzoic acid
CID 163689140
(E)-N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 71499417
(E)-3-(4-aminophenyl)-N-(3-hydroxybutyl)prop-2-enamide
CID 115344348
(E)-3-(3-amino-4-fluorophenyl)-N-propylprop-2-enamide
CID 39245266
(E)-3-(4-aminophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]prop-2-enamide
CID 115344385

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-aminophenyl)-N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-aminophenyl)-N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]prop-2-enamide (CID 89218836) is (E)-3-(4-aminophenyl)-N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-aminophenyl)-N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-aminophenyl)-N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]prop-2-enamide is Cc1[nH]c2c(F)ccc(C)c2c1CCNC(=O)/C=C/c1ccc(N)cc1.
What is the InChIKey of (E)-3-(4-aminophenyl)-N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]prop-2-enamide?
The InChIKey is BOBDMPHUWFJKFJ-UXBLZVDNSA-N. The full InChI is InChI=1S/C21H22FN3O/c1-13-3-9-18(22)21-20(13)17(14(2)25-21)11-12-24-19(26)10-6-15-4-7-16(23)8-5-15/h3-10,25H,11-12,23H2,1-2H3,(H,24,26)/b10-6+.
What are the key properties of (E)-3-(4-aminophenyl)-N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]prop-2-enamide?
(E)-3-(4-aminophenyl)-N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]prop-2-enamide has a molecular weight of 351.43 g/mol, XLogP of 3.88, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-aminophenyl)-N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 89218836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).