N-[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide

C24H25N3O3 — CID 123962202

IUPACN-[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
SMILESCOc1cc(C=CC(=O)N[C@@H]2c3ccccc3C[C@@H]2OC)ccc1-n1cnc(C)c1
InChIInChI=1S/C24H25N3O3/c1-16-14-27(15-25-16)20-10-8-17(12-21(20)29-2)9-11-23(28)26-24-19-7-5-4-6-18(19)13-22(24)30-3/h4-12,14-15,22,24H,13H2,1-3H3,(H,26,28)/t22-,24+/m0/s1
InChIKeyYOFFAQARUOZDGF-LADGPHEKSA-N
MW403.48 g/mol
LogP3.63
Rot. Bonds6

About N-[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide

N-[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide (PubChem CID 123962202) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 g/mol. Its IUPAC name is N-[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
PubChem CID123962202
Molecular FormulaC24H25N3O3
Molecular Weight403.48 g/mol
Exact Mass403.19
IUPAC NameN-[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
SMILESCOc1cc(C=CC(=O)N[C@@H]2c3ccccc3C[C@@H]2OC)ccc1-n1cnc(C)c1
InChIInChI=1S/C24H25N3O3/c1-16-14-27(15-25-16)20-10-8-17(12-21(20)29-2)9-11-23(28)26-24-19-7-5-4-6-18(19)13-22(24)30-3/h4-12,14-15,22,24H,13H2,1-3H3,(H,26,28)/t22-,24+/m0/s1
InChIKeyYOFFAQARUOZDGF-LADGPHEKSA-N
XLogP3.63
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methylprop-2-enamide
CID 142686276
N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-methylbut-3-enamide
CID 91032957
(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-[(1S)-1-fluoro-2,3-dihydro-1H-inden-2-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methylprop-2-enamide
CID 91577055
N-[(2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methylprop-2-enamide
CID 91225694
(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)-3-[3-but-2-ynoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(2,3-dihydro-1H-inden-1-yl)prop-2-enamide
CID 59170730
(2E)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]heptanamide
CID 71216457
(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoic acid
CID 59528030
(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
CID 68521034

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide?
The IUPAC name of 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) is N-[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for N-[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide is COc1cc(C=CC(=O)N[C@@H]2c3ccccc3C[C@@H]2OC)ccc1-n1cnc(C)c1.
What is the InChIKey of N-[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide?
The InChIKey is YOFFAQARUOZDGF-LADGPHEKSA-N. The full InChI is InChI=1S/C24H25N3O3/c1-16-14-27(15-25-16)20-10-8-17(12-21(20)29-2)9-11-23(28)26-24-19-7-5-4-6-18(19)13-22(24)30-3/h4-12,14-15,22,24H,13H2,1-3H3,(H,26,28)/t22-,24+/m0/s1.
What are the key properties of N-[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide?
N-[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide has a molecular weight of 403.48 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 123962202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).