(E)-N-(2,3-dihydro-1H-inden-1-yl)-3-[4-[4-(fluoromethyl)imidazol-1-yl]-3-methoxyphenyl]prop-2-enamide

C23H22FN3O2 — CID 59170993

IUPAC(E)-N-(2,3-dihydro-1H-inden-1-yl)-3-[4-[4-(fluoromethyl)imidazol-1-yl]-3-methoxyphenyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NC2CCc3ccccc32)ccc1-n1cnc(CF)c1
InChIInChI=1S/C23H22FN3O2/c1-29-22-12-16(6-10-21(22)27-14-18(13-24)25-15-27)7-11-23(28)26-20-9-8-17-4-2-3-5-19(17)20/h2-7,10-12,14-15,20H,8-9,13H2,1H3,(H,26,28)/b11-7+
InChIKeyXTIOUXUAXPRPCS-YRNVUSSQSA-N
MW391.45 g/mol
LogP4.17
Rot. Bonds6

About (E)-N-(2,3-dihydro-1H-inden-1-yl)-3-[4-[4-(fluoromethyl)imidazol-1-yl]-3-methoxyphenyl]prop-2-enamide

(E)-N-(2,3-dihydro-1H-inden-1-yl)-3-[4-[4-(fluoromethyl)imidazol-1-yl]-3-methoxyphenyl]prop-2-enamide (PubChem CID 59170993) has the molecular formula C23H22FN3O2 and a molecular weight of 391.45 g/mol. Its IUPAC name is (E)-N-(2,3-dihydro-1H-inden-1-yl)-3-[4-[4-(fluoromethyl)imidazol-1-yl]-3-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2,3-dihydro-1H-inden-1-yl)-3-[4-[4-(fluoromethyl)imidazol-1-yl]-3-methoxyphenyl]prop-2-enamide
PubChem CID59170993
Molecular FormulaC23H22FN3O2
Molecular Weight391.45 g/mol
Exact Mass391.17
IUPAC Name(E)-N-(2,3-dihydro-1H-inden-1-yl)-3-[4-[4-(fluoromethyl)imidazol-1-yl]-3-methoxyphenyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NC2CCc3ccccc32)ccc1-n1cnc(CF)c1
InChIInChI=1S/C23H22FN3O2/c1-29-22-12-16(6-10-21(22)27-14-18(13-24)25-15-27)7-11-23(28)26-20-9-8-17-4-2-3-5-19(17)20/h2-7,10-12,14-15,20H,8-9,13H2,1H3,(H,26,28)/b11-7+
InChIKeyXTIOUXUAXPRPCS-YRNVUSSQSA-N
XLogP4.17
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 54.17
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

(E)-N-(2,3-dihydro-1H-inden-1-yl)-3-[4-(4-methylimidazol-1-yl)-3-propoxyphenyl]prop-2-enamide
CID 88997184
(E)-3-[3-but-2-ynoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(2,3-dihydro-1H-inden-1-yl)prop-2-enamide
CID 59170730
(E)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
CID 59170806
(E)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
CID 59170948
N-[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
CID 123962202
(E)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenesulfonamide
CID 25184480
(1S)-N-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]sulfanyl-2,3-dihydro-1H-inden-1-amine
CID 143760297
(E)-N-(2,3-dihydro-1H-inden-1-yl)-3-(3-methoxyphenyl)prop-2-enamide
CID 51281195
N-[2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]butyl]-2,3-dihydro-1H-inden-1-amine
CID 66960763
(E)-N-(2,3-dihydro-1H-inden-1-yl)-3-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]prop-2-enamide
CID 58223153
(E)-N-(2,3-dihydro-1H-inden-1-yl)-3-[3-fluoro-5-methyl-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
CID 58223127
3-(3-cyano-4-imidazol-1-ylphenyl)-N-(2,3-dihydro-1H-inden-1-yl)prop-2-enamide
CID 66960991

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2,3-dihydro-1H-inden-1-yl)-3-[4-[4-(fluoromethyl)imidazol-1-yl]-3-methoxyphenyl]prop-2-enamide?
The IUPAC name of (E)-N-(2,3-dihydro-1H-inden-1-yl)-3-[4-[4-(fluoromethyl)imidazol-1-yl]-3-methoxyphenyl]prop-2-enamide (CID 59170993) is (E)-N-(2,3-dihydro-1H-inden-1-yl)-3-[4-[4-(fluoromethyl)imidazol-1-yl]-3-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(2,3-dihydro-1H-inden-1-yl)-3-[4-[4-(fluoromethyl)imidazol-1-yl]-3-methoxyphenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(2,3-dihydro-1H-inden-1-yl)-3-[4-[4-(fluoromethyl)imidazol-1-yl]-3-methoxyphenyl]prop-2-enamide is COc1cc(/C=C/C(=O)NC2CCc3ccccc32)ccc1-n1cnc(CF)c1.
What is the InChIKey of (E)-N-(2,3-dihydro-1H-inden-1-yl)-3-[4-[4-(fluoromethyl)imidazol-1-yl]-3-methoxyphenyl]prop-2-enamide?
The InChIKey is XTIOUXUAXPRPCS-YRNVUSSQSA-N. The full InChI is InChI=1S/C23H22FN3O2/c1-29-22-12-16(6-10-21(22)27-14-18(13-24)25-15-27)7-11-23(28)26-20-9-8-17-4-2-3-5-19(17)20/h2-7,10-12,14-15,20H,8-9,13H2,1H3,(H,26,28)/b11-7+.
What are the key properties of (E)-N-(2,3-dihydro-1H-inden-1-yl)-3-[4-[4-(fluoromethyl)imidazol-1-yl]-3-methoxyphenyl]prop-2-enamide?
(E)-N-(2,3-dihydro-1H-inden-1-yl)-3-[4-[4-(fluoromethyl)imidazol-1-yl]-3-methoxyphenyl]prop-2-enamide has a molecular weight of 391.45 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2,3-dihydro-1H-inden-1-yl)-3-[4-[4-(fluoromethyl)imidazol-1-yl]-3-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 59170993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).