1-[4-benzyl-2-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]-2-(5-hydroxy-1H-indol-3-yl)ethanone

C34H31N5O2 — CID 155796212

IUPAC1-[4-benzyl-2-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]-2-(5-hydroxy-1H-indol-3-yl)ethanone
SMILESO=C(Cc1c[nH]c2ccc(O)cc12)N1CCN(Cc2ccccc2)CC1c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIInChI=1S/C34H31N5O2/c40-28-12-13-30-29(18-28)27(19-35-30)17-33(41)39-15-14-38(21-23-6-2-1-3-7-23)22-32(39)34-36-20-31(37-34)26-11-10-24-8-4-5-9-25(24)16-26/h1-13,16,18-20,32,35,40H,14-15,17,21-22H2,(H,36,37)
InChIKeyBETHYFHVWIJKPV-UHFFFAOYSA-N
MW541.66 g/mol
LogP6.05
Rot. Bonds6

About 1-[4-benzyl-2-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]-2-(5-hydroxy-1H-indol-3-yl)ethanone

1-[4-benzyl-2-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]-2-(5-hydroxy-1H-indol-3-yl)ethanone (PubChem CID 155796212) has the molecular formula C34H31N5O2 and a molecular weight of 541.66 g/mol. Its IUPAC name is 1-[4-benzyl-2-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]-2-(5-hydroxy-1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name1-[4-benzyl-2-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]-2-(5-hydroxy-1H-indol-3-yl)ethanone
PubChem CID155796212
Molecular FormulaC34H31N5O2
Molecular Weight541.66 g/mol
Exact Mass541.25
IUPAC Name1-[4-benzyl-2-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]-2-(5-hydroxy-1H-indol-3-yl)ethanone
SMILESO=C(Cc1c[nH]c2ccc(O)cc12)N1CCN(Cc2ccccc2)CC1c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIInChI=1S/C34H31N5O2/c40-28-12-13-30-29(18-28)27(19-35-30)17-33(41)39-15-14-38(21-23-6-2-1-3-7-23)22-32(39)34-36-20-31(37-34)26-11-10-24-8-4-5-9-25(24)16-26/h1-13,16,18-20,32,35,40H,14-15,17,21-22H2,(H,36,37)
InChIKeyBETHYFHVWIJKPV-UHFFFAOYSA-N
XLogP6.05
TPSA88.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.66
LogP ≤ 56.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]acetamide
CID 24853793
2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)nonyl]acetamide
CID 11700059
(3S)-5-hydroxy-3-(2-(((1-((1-methylimidazol-4-yl)methyl)indol-6-yl)methylamino)methyl)-1H-indol-3-yl)-2,3-dihydroisoindol-1-one
CID 138756246
(2R)-2-(5-hydroxy-2-methyl-1H-indol-3-yl)-N-{(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]pentyl}propanamide
CID 155907156
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]acetyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-(carboxymethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 44387692
3-[(4S,7R,10S,13S,16S,19R,22S)-22-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-carbamoyl-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-4-ylmethyl)-7-(1H-indol-3-ylmethyl)-13-(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]propanoic acid
CID 44400372
(S)-1H-benzo[d]imidazol-2-yl 2-((S)-2-((S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamido)-3-(1H-indol-3-yl)propanoate
CID 45268509
H-Tyr-D-Ala-Gly-Phe-His-D-2Nal-Arg-Trp-Nle-Asp-Phe-NH2
CID 49798112
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 49798113
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 49798114
(3S)-3-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 57392350
(2S,5S,8S,11S,14S,17S,20R,23S,26S)-1-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-26-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-11-(2-amino-2-oxoethyl)-5-benzyl-17-[3-(diaminomethylideneamino)propyl]-23-(1H-imidazol-4-ylmethyl)-14-(1H-indol-3-ylmethyl)-2,8-dimethyl-20-(naphthalen-1-ylmethyl)-4,7,10,13,16,19,22,25,28-nonaoxo-1,3,6,9,12,15,18,21,24-nonazacyclooctacosane-2-carboxylic acid
CID 73350035

Frequently Asked Questions

What is the IUPAC name of 1-[4-benzyl-2-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]-2-(5-hydroxy-1H-indol-3-yl)ethanone?
The IUPAC name of 1-[4-benzyl-2-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]-2-(5-hydroxy-1H-indol-3-yl)ethanone (CID 155796212) is 1-[4-benzyl-2-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]-2-(5-hydroxy-1H-indol-3-yl)ethanone.
What is the SMILES notation for 1-[4-benzyl-2-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]-2-(5-hydroxy-1H-indol-3-yl)ethanone?
The canonical SMILES for 1-[4-benzyl-2-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]-2-(5-hydroxy-1H-indol-3-yl)ethanone is O=C(Cc1c[nH]c2ccc(O)cc12)N1CCN(Cc2ccccc2)CC1c1ncc(-c2ccc3ccccc3c2)[nH]1.
What is the InChIKey of 1-[4-benzyl-2-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]-2-(5-hydroxy-1H-indol-3-yl)ethanone?
The InChIKey is BETHYFHVWIJKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N5O2/c40-28-12-13-30-29(18-28)27(19-35-30)17-33(41)39-15-14-38(21-23-6-2-1-3-7-23)22-32(39)34-36-20-31(37-34)26-11-10-24-8-4-5-9-25(24)16-26/h1-13,16,18-20,32,35,40H,14-15,17,21-22H2,(H,36,37).
What are the key properties of 1-[4-benzyl-2-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]-2-(5-hydroxy-1H-indol-3-yl)ethanone?
1-[4-benzyl-2-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]-2-(5-hydroxy-1H-indol-3-yl)ethanone has a molecular weight of 541.66 g/mol, XLogP of 6.05, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-benzyl-2-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]-2-(5-hydroxy-1H-indol-3-yl)ethanone is sourced from PubChem (CID 155796212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).