(E)-3-[3-but-2-ynoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(2,3-dihydro-1H-inden-1-yl)prop-2-enamide

C26H25N3O2 — CID 59170730

IUPAC(E)-3-[3-but-2-ynoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(2,3-dihydro-1H-inden-1-yl)prop-2-enamide
SMILESCC#CCOc1cc(/C=C/C(=O)NC2CCc3ccccc32)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H25N3O2/c1-3-4-15-31-25-16-20(9-13-24(25)29-17-19(2)27-18-29)10-14-26(30)28-23-12-11-21-7-5-6-8-22(21)23/h5-10,13-14,16-18,23H,11-12,15H2,1-2H3,(H,28,30)/b14-10+
InChIKeyRWFLQUTYWDDTNJ-GXDHUFHOSA-N
MW411.51 g/mol
LogP4.40
Rot. Bonds6

About (E)-3-[3-but-2-ynoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(2,3-dihydro-1H-inden-1-yl)prop-2-enamide

(E)-3-[3-but-2-ynoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(2,3-dihydro-1H-inden-1-yl)prop-2-enamide (PubChem CID 59170730) has the molecular formula C26H25N3O2 and a molecular weight of 411.51 g/mol. Its IUPAC name is (E)-3-[3-but-2-ynoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(2,3-dihydro-1H-inden-1-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-but-2-ynoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(2,3-dihydro-1H-inden-1-yl)prop-2-enamide
PubChem CID59170730
Molecular FormulaC26H25N3O2
Molecular Weight411.51 g/mol
Exact Mass411.19
IUPAC Name(E)-3-[3-but-2-ynoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(2,3-dihydro-1H-inden-1-yl)prop-2-enamide
SMILESCC#CCOc1cc(/C=C/C(=O)NC2CCc3ccccc32)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H25N3O2/c1-3-4-15-31-25-16-20(9-13-24(25)29-17-19(2)27-18-29)10-14-26(30)28-23-12-11-21-7-5-6-8-22(21)23/h5-10,13-14,16-18,23H,11-12,15H2,1-2H3,(H,28,30)/b14-10+
InChIKeyRWFLQUTYWDDTNJ-GXDHUFHOSA-N
XLogP4.40
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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)-N-(2,3-dihydro-1H-inden-1-yl)-3-[4-[4-(fluoromethyl)imidazol-1-yl]-3-methoxyphenyl]prop-2-enamide
CID 59170993
(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-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
CID 59170948
(E)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
CID 59170806
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-(2,3-dihydro-1H-inden-1-yl)-3-[3-fluoro-5-methyl-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
CID 58223127
(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
N-[2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]butyl]-2,3-dihydro-1H-inden-1-amine
CID 66960763
3-(3-cyano-4-imidazol-1-ylphenyl)-N-(2,3-dihydro-1H-inden-1-yl)prop-2-enamide
CID 66960991
N-(2,3-dihydro-1H-inden-1-yl)-3-(3-methyl-2H-indazol-6-yl)prop-2-enamide
CID 175884330

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-but-2-ynoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(2,3-dihydro-1H-inden-1-yl)prop-2-enamide?
The IUPAC name of (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) is (E)-3-[3-but-2-ynoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(2,3-dihydro-1H-inden-1-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-[3-but-2-ynoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(2,3-dihydro-1H-inden-1-yl)prop-2-enamide?
The canonical SMILES for (E)-3-[3-but-2-ynoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(2,3-dihydro-1H-inden-1-yl)prop-2-enamide is CC#CCOc1cc(/C=C/C(=O)NC2CCc3ccccc32)ccc1-n1cnc(C)c1.
What is the InChIKey of (E)-3-[3-but-2-ynoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(2,3-dihydro-1H-inden-1-yl)prop-2-enamide?
The InChIKey is RWFLQUTYWDDTNJ-GXDHUFHOSA-N. The full InChI is InChI=1S/C26H25N3O2/c1-3-4-15-31-25-16-20(9-13-24(25)29-17-19(2)27-18-29)10-14-26(30)28-23-12-11-21-7-5-6-8-22(21)23/h5-10,13-14,16-18,23H,11-12,15H2,1-2H3,(H,28,30)/b14-10+.
What are the key properties of (E)-3-[3-but-2-ynoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(2,3-dihydro-1H-inden-1-yl)prop-2-enamide?
(E)-3-[3-but-2-ynoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(2,3-dihydro-1H-inden-1-yl)prop-2-enamide has a molecular weight of 411.51 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-but-2-ynoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(2,3-dihydro-1H-inden-1-yl)prop-2-enamide is sourced from PubChem (CID 59170730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).