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

C25H27N3O3 — CID 91032957

IUPACN-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-methylbut-3-enamide
SMILESCOc1cc(C=C(C)CC(=O)N[C@@H]2c3ccccc3C[C@@H]2O)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H27N3O3/c1-16(11-24(30)27-25-20-7-5-4-6-19(20)13-22(25)29)10-18-8-9-21(23(12-18)31-3)28-14-17(2)26-15-28/h4-10,12,14-15,22,25,29H,11,13H2,1-3H3,(H,27,30)/t22-,25+/m0/s1
InChIKeySPPCTNFYOTXQPY-WIOPSUGQSA-N
MW417.51 g/mol
LogP3.76
Rot. Bonds6

About 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

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 (PubChem CID 91032957) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-methylbut-3-enamide
PubChem CID91032957
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC NameN-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-methylbut-3-enamide
SMILESCOc1cc(C=C(C)CC(=O)N[C@@H]2c3ccccc3C[C@@H]2O)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H27N3O3/c1-16(11-24(30)27-25-20-7-5-4-6-19(20)13-22(25)29)10-18-8-9-21(23(12-18)31-3)28-14-17(2)26-15-28/h4-10,12,14-15,22,25,29H,11,13H2,1-3H3,(H,27,30)/t22-,25+/m0/s1
InChIKeySPPCTNFYOTXQPY-WIOPSUGQSA-N
XLogP3.76
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,2S)-1-[[(E)-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-methylbut-3-enyl]amino]-2,3-dihydro-1H-inden-2-ol;2,2,2-trifluoroacetic acid
CID 87216048
(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
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
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
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
(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
(E)-N-cyclopropyl-N-(2,3-dihydro-1H-inden-1-yl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methylprop-2-enamide
CID 87216300
N-[2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]butyl]-2,3-dihydro-1H-inden-1-amine
CID 66960763
(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
3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methylprop-2-enamide
CID 142686276

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(C=C(C)CC(=O)N[C@@H]2c3ccccc3C[C@@H]2O)ccc1-n1cnc(C)c1.
What is the InChIKey of 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?
The InChIKey is SPPCTNFYOTXQPY-WIOPSUGQSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-16(11-24(30)27-25-20-7-5-4-6-19(20)13-22(25)29)10-18-8-9-21(23(12-18)31-3)28-14-17(2)26-15-28/h4-10,12,14-15,22,25,29H,11,13H2,1-3H3,(H,27,30)/t22-,25+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 417.51 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91032957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).