(2S)-4-[4-(2,3-dihydro-1H-indol-5-yl)phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-yn-1-ol

C23H23N3O2 — CID 170792384

IUPAC(2S)-4-[4-(2,3-dihydro-1H-indol-5-yl)phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-yn-1-ol
SMILESC[C@H](O)c1nccn1[C@@H](C#Cc1ccc(-c2ccc3c(c2)CCN3)cc1)CO
InChIInChI=1S/C23H23N3O2/c1-16(28)23-25-12-13-26(23)21(15-27)8-4-17-2-5-18(6-3-17)19-7-9-22-20(14-19)10-11-24-22/h2-3,5-7,9,12-14,16,21,24,27-28H,10-11,15H2,1H3/t16-,21-/m0/s1
InChIKeyWFVZMHLREGTZKD-KKSFZXQISA-N
MW373.46 g/mol
LogP3.16
Rot. Bonds4

About (2S)-4-[4-(2,3-dihydro-1H-indol-5-yl)phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-yn-1-ol

(2S)-4-[4-(2,3-dihydro-1H-indol-5-yl)phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-yn-1-ol (PubChem CID 170792384) has the molecular formula C23H23N3O2 and a molecular weight of 373.46 g/mol. Its IUPAC name is (2S)-4-[4-(2,3-dihydro-1H-indol-5-yl)phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-yn-1-ol.

Molecular Properties

Compound Name(2S)-4-[4-(2,3-dihydro-1H-indol-5-yl)phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-yn-1-ol
PubChem CID170792384
Molecular FormulaC23H23N3O2
Molecular Weight373.46 g/mol
Exact Mass373.18
IUPAC Name(2S)-4-[4-(2,3-dihydro-1H-indol-5-yl)phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-yn-1-ol
SMILESC[C@H](O)c1nccn1[C@@H](C#Cc1ccc(-c2ccc3c(c2)CCN3)cc1)CO
InChIInChI=1S/C23H23N3O2/c1-16(28)23-25-12-13-26(23)21(15-27)8-4-17-2-5-18(6-3-17)19-7-9-22-20(14-19)10-11-24-22/h2-3,5-7,9,12-14,16,21,24,27-28H,10-11,15H2,1H3/t16-,21-/m0/s1
InChIKeyWFVZMHLREGTZKD-KKSFZXQISA-N
XLogP3.16
TPSA70.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(9-ethyl-9H-carbazol-3-yl)-1H-imidazol-1-yl]propane-1,3-diol
CID 56871334
1-[1-[(2S)-4-[4-[2-fluoro-4-[[(4R)-4-hydroxyoxolan-3-yl]amino]phenyl]phenyl]-1-hydroxybut-3-yn-2-yl]imidazol-2-yl]ethanone
CID 170792394
4-[4-[3-Fluoro-4-(oxolan-3-ylamino)phenyl]phenyl]-2-[2-(hydroxymethyl)imidazol-1-yl]but-3-yn-1-ol
CID 170792416
(3S,4R)-4-[2-fluoro-4-[4-[(3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]anilino]oxolan-3-ol
CID 170792459
CID 170792650
CID 170792650
(2S)-4-[4-[2-fluoro-4-[[(3S)-oxolan-3-yl]amino]phenyl]phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-yn-1-ol
CID 170792680
(3R)-4-[2-fluoro-4-[4-[(3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]anilino]oxolan-3-ol
CID 170792747
1-[1-[(2S)-4-[4-(4-amino-2-fluorophenyl)phenyl]-1-hydroxybut-3-yn-2-yl]imidazol-2-yl]ethanone
CID 170792876
(3R,4S)-4-[2-fluoro-4-[4-[(3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]anilino]oxolan-3-ol
CID 177921602
(3S,4R)-4-[3-fluoro-4-[4-[(3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]anilino]oxolan-3-ol
CID 177921625
(3R,4S)-4-[3-fluoro-4-[4-[(3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]anilino]oxolan-3-ol
CID 177921633
N-ethyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]-2,3-dihydroindole-1-carboximidamide
CID 110985282

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[4-(2,3-dihydro-1H-indol-5-yl)phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-yn-1-ol?
The IUPAC name of (2S)-4-[4-(2,3-dihydro-1H-indol-5-yl)phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-yn-1-ol (CID 170792384) is (2S)-4-[4-(2,3-dihydro-1H-indol-5-yl)phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-yn-1-ol.
What is the SMILES notation for (2S)-4-[4-(2,3-dihydro-1H-indol-5-yl)phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-yn-1-ol?
The canonical SMILES for (2S)-4-[4-(2,3-dihydro-1H-indol-5-yl)phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-yn-1-ol is C[C@H](O)c1nccn1[C@@H](C#Cc1ccc(-c2ccc3c(c2)CCN3)cc1)CO.
What is the InChIKey of (2S)-4-[4-(2,3-dihydro-1H-indol-5-yl)phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-yn-1-ol?
The InChIKey is WFVZMHLREGTZKD-KKSFZXQISA-N. The full InChI is InChI=1S/C23H23N3O2/c1-16(28)23-25-12-13-26(23)21(15-27)8-4-17-2-5-18(6-3-17)19-7-9-22-20(14-19)10-11-24-22/h2-3,5-7,9,12-14,16,21,24,27-28H,10-11,15H2,1H3/t16-,21-/m0/s1.
What are the key properties of (2S)-4-[4-(2,3-dihydro-1H-indol-5-yl)phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-yn-1-ol?
(2S)-4-[4-(2,3-dihydro-1H-indol-5-yl)phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-yn-1-ol has a molecular weight of 373.46 g/mol, XLogP of 3.16, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[4-(2,3-dihydro-1H-indol-5-yl)phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-yn-1-ol is sourced from PubChem (CID 170792384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).