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

C35H33N5O2 — CID 155796227

IUPAC2-(5-hydroxy-1H-indol-3-yl)-1-[2-(5-naphthalen-2-yl-1H-imidazol-2-yl)-4-(2-phenylethyl)piperazin-1-yl]ethanone
SMILESO=C(Cc1c[nH]c2ccc(O)cc12)N1CCN(CCc2ccccc2)CC1c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIInChI=1S/C35H33N5O2/c41-29-12-13-31-30(20-29)28(21-36-31)19-34(42)40-17-16-39(15-14-24-6-2-1-3-7-24)23-33(40)35-37-22-32(38-35)27-11-10-25-8-4-5-9-26(25)18-27/h1-13,18,20-22,33,36,41H,14-17,19,23H2,(H,37,38)
InChIKeyMGQMOXIBFROVSJ-UHFFFAOYSA-N
MW555.68 g/mol
LogP6.09
Rot. Bonds7

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

2-(5-hydroxy-1H-indol-3-yl)-1-[2-(5-naphthalen-2-yl-1H-imidazol-2-yl)-4-(2-phenylethyl)piperazin-1-yl]ethanone (PubChem CID 155796227) has the molecular formula C35H33N5O2 and a molecular weight of 555.68 g/mol. Its IUPAC name is 2-(5-hydroxy-1H-indol-3-yl)-1-[2-(5-naphthalen-2-yl-1H-imidazol-2-yl)-4-(2-phenylethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(5-hydroxy-1H-indol-3-yl)-1-[2-(5-naphthalen-2-yl-1H-imidazol-2-yl)-4-(2-phenylethyl)piperazin-1-yl]ethanone
PubChem CID155796227
Molecular FormulaC35H33N5O2
Molecular Weight555.68 g/mol
Exact Mass555.26
IUPAC Name2-(5-hydroxy-1H-indol-3-yl)-1-[2-(5-naphthalen-2-yl-1H-imidazol-2-yl)-4-(2-phenylethyl)piperazin-1-yl]ethanone
SMILESO=C(Cc1c[nH]c2ccc(O)cc12)N1CCN(CCc2ccccc2)CC1c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIInChI=1S/C35H33N5O2/c41-29-12-13-31-30(20-29)28(21-36-31)19-34(42)40-17-16-39(15-14-24-6-2-1-3-7-24)23-33(40)35-37-22-32(38-35)27-11-10-25-8-4-5-9-26(25)18-27/h1-13,18,20-22,33,36,41H,14-17,19,23H2,(H,37,38)
InChIKeyMGQMOXIBFROVSJ-UHFFFAOYSA-N
XLogP6.09
TPSA88.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.68
LogP ≤ 56.09
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
c[Thr-Tyr-Thr-His-DNaf-Arg-Trp-Thr-Ile-Pro]
CID 44406884
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
Universal ligand
CID 44388192
(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

Frequently Asked Questions

What is the IUPAC name of 2-(5-hydroxy-1H-indol-3-yl)-1-[2-(5-naphthalen-2-yl-1H-imidazol-2-yl)-4-(2-phenylethyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(5-hydroxy-1H-indol-3-yl)-1-[2-(5-naphthalen-2-yl-1H-imidazol-2-yl)-4-(2-phenylethyl)piperazin-1-yl]ethanone (CID 155796227) is 2-(5-hydroxy-1H-indol-3-yl)-1-[2-(5-naphthalen-2-yl-1H-imidazol-2-yl)-4-(2-phenylethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(5-hydroxy-1H-indol-3-yl)-1-[2-(5-naphthalen-2-yl-1H-imidazol-2-yl)-4-(2-phenylethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(5-hydroxy-1H-indol-3-yl)-1-[2-(5-naphthalen-2-yl-1H-imidazol-2-yl)-4-(2-phenylethyl)piperazin-1-yl]ethanone is O=C(Cc1c[nH]c2ccc(O)cc12)N1CCN(CCc2ccccc2)CC1c1ncc(-c2ccc3ccccc3c2)[nH]1.
What is the InChIKey of 2-(5-hydroxy-1H-indol-3-yl)-1-[2-(5-naphthalen-2-yl-1H-imidazol-2-yl)-4-(2-phenylethyl)piperazin-1-yl]ethanone?
The InChIKey is MGQMOXIBFROVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N5O2/c41-29-12-13-31-30(20-29)28(21-36-31)19-34(42)40-17-16-39(15-14-24-6-2-1-3-7-24)23-33(40)35-37-22-32(38-35)27-11-10-25-8-4-5-9-26(25)18-27/h1-13,18,20-22,33,36,41H,14-17,19,23H2,(H,37,38).
What are the key properties of 2-(5-hydroxy-1H-indol-3-yl)-1-[2-(5-naphthalen-2-yl-1H-imidazol-2-yl)-4-(2-phenylethyl)piperazin-1-yl]ethanone?
2-(5-hydroxy-1H-indol-3-yl)-1-[2-(5-naphthalen-2-yl-1H-imidazol-2-yl)-4-(2-phenylethyl)piperazin-1-yl]ethanone has a molecular weight of 555.68 g/mol, XLogP of 6.09, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-hydroxy-1H-indol-3-yl)-1-[2-(5-naphthalen-2-yl-1H-imidazol-2-yl)-4-(2-phenylethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 155796227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).