(E)-N-(2,3-dihydro-1H-inden-1-yl)-3-[3-fluoro-5-methyl-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide

C23H22FN3O — CID 58223127

IUPAC(E)-N-(2,3-dihydro-1H-inden-1-yl)-3-[3-fluoro-5-methyl-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
SMILESCc1cn(-c2c(C)cc(/C=C/C(=O)NC3CCc4ccccc43)cc2F)cn1
InChIInChI=1S/C23H22FN3O/c1-15-11-17(12-20(24)23(15)27-13-16(2)25-14-27)7-10-22(28)26-21-9-8-18-5-3-4-6-19(18)21/h3-7,10-14,21H,8-9H2,1-2H3,(H,26,28)/b10-7+
InChIKeyICCVIIDUFUSRHD-JXMROGBWSA-N
MW375.45 g/mol
LogP4.45
Rot. Bonds4

About (E)-N-(2,3-dihydro-1H-inden-1-yl)-3-[3-fluoro-5-methyl-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide

(E)-N-(2,3-dihydro-1H-inden-1-yl)-3-[3-fluoro-5-methyl-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide (PubChem CID 58223127) has the molecular formula C23H22FN3O and a molecular weight of 375.45 g/mol. Its IUPAC name is (E)-N-(2,3-dihydro-1H-inden-1-yl)-3-[3-fluoro-5-methyl-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2,3-dihydro-1H-inden-1-yl)-3-[3-fluoro-5-methyl-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
PubChem CID58223127
Molecular FormulaC23H22FN3O
Molecular Weight375.45 g/mol
Exact Mass375.17
IUPAC Name(E)-N-(2,3-dihydro-1H-inden-1-yl)-3-[3-fluoro-5-methyl-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
SMILESCc1cn(-c2c(C)cc(/C=C/C(=O)NC3CCc4ccccc43)cc2F)cn1
InChIInChI=1S/C23H22FN3O/c1-15-11-17(12-20(24)23(15)27-13-16(2)25-14-27)7-10-22(28)26-21-9-8-18-5-3-4-6-19(18)21/h3-7,10-14,21H,8-9H2,1-2H3,(H,26,28)/b10-7+
InChIKeyICCVIIDUFUSRHD-JXMROGBWSA-N
XLogP4.45
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]prop-2-enamide
CID 58223153
(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-(2,3-dihydro-1H-inden-1-yl)-3-[4-[4-(fluoromethyl)imidazol-1-yl]-3-methoxyphenyl]prop-2-enamide
CID 59170993
N-(2,3-dihydro-1H-inden-1-yl)-3-(3-methyl-2H-indazol-6-yl)prop-2-enamide
CID 175884330
(E)-N-(2,3-dihydro-1H-inden-1-yl)-3-(3-methoxyphenyl)prop-2-enamide
CID 51281195
(E)-N-(2,3-dihydro-1H-inden-1-yl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
CID 51334157
(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
3-(3-cyano-4-imidazol-1-ylphenyl)-N-(2,3-dihydro-1H-inden-1-yl)prop-2-enamide
CID 66960991
(E)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenesulfonamide
CID 25184480

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2,3-dihydro-1H-inden-1-yl)-3-[3-fluoro-5-methyl-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide?
The IUPAC name of (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) is (E)-N-(2,3-dihydro-1H-inden-1-yl)-3-[3-fluoro-5-methyl-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(2,3-dihydro-1H-inden-1-yl)-3-[3-fluoro-5-methyl-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(2,3-dihydro-1H-inden-1-yl)-3-[3-fluoro-5-methyl-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide is Cc1cn(-c2c(C)cc(/C=C/C(=O)NC3CCc4ccccc43)cc2F)cn1.
What is the InChIKey of (E)-N-(2,3-dihydro-1H-inden-1-yl)-3-[3-fluoro-5-methyl-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide?
The InChIKey is ICCVIIDUFUSRHD-JXMROGBWSA-N. The full InChI is InChI=1S/C23H22FN3O/c1-15-11-17(12-20(24)23(15)27-13-16(2)25-14-27)7-10-22(28)26-21-9-8-18-5-3-4-6-19(18)21/h3-7,10-14,21H,8-9H2,1-2H3,(H,26,28)/b10-7+.
What are the key properties of (E)-N-(2,3-dihydro-1H-inden-1-yl)-3-[3-fluoro-5-methyl-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide?
(E)-N-(2,3-dihydro-1H-inden-1-yl)-3-[3-fluoro-5-methyl-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide has a molecular weight of 375.45 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2,3-dihydro-1H-inden-1-yl)-3-[3-fluoro-5-methyl-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 58223127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).