1-[1-[5-fluoro-2-(4-hydroxypiperidin-1-yl)phenyl]ethyl]-3-[3-(1H-indol-3-yl)propyl]urea

C25H31FN4O2 — CID 86899681

IUPAC1-[1-[5-fluoro-2-(4-hydroxypiperidin-1-yl)phenyl]ethyl]-3-[3-(1H-indol-3-yl)propyl]urea
SMILESCC(NC(=O)NCCCc1c[nH]c2ccccc12)c1cc(F)ccc1N1CCC(O)CC1
InChIInChI=1S/C25H31FN4O2/c1-17(22-15-19(26)8-9-24(22)30-13-10-20(31)11-14-30)29-25(32)27-12-4-5-18-16-28-23-7-3-2-6-21(18)23/h2-3,6-9,15-17,20,28,31H,4-5,10-14H2,1H3,(H2,27,29,32)
InChIKeyHBFLLYUIWDDVQN-UHFFFAOYSA-N
MW438.55 g/mol
LogP4.26
Rot. Bonds7

About 1-[1-[5-fluoro-2-(4-hydroxypiperidin-1-yl)phenyl]ethyl]-3-[3-(1H-indol-3-yl)propyl]urea

1-[1-[5-fluoro-2-(4-hydroxypiperidin-1-yl)phenyl]ethyl]-3-[3-(1H-indol-3-yl)propyl]urea (PubChem CID 86899681) has the molecular formula C25H31FN4O2 and a molecular weight of 438.55 g/mol. Its IUPAC name is 1-[1-[5-fluoro-2-(4-hydroxypiperidin-1-yl)phenyl]ethyl]-3-[3-(1H-indol-3-yl)propyl]urea.

Molecular Properties

Compound Name1-[1-[5-fluoro-2-(4-hydroxypiperidin-1-yl)phenyl]ethyl]-3-[3-(1H-indol-3-yl)propyl]urea
PubChem CID86899681
Molecular FormulaC25H31FN4O2
Molecular Weight438.55 g/mol
Exact Mass438.24
IUPAC Name1-[1-[5-fluoro-2-(4-hydroxypiperidin-1-yl)phenyl]ethyl]-3-[3-(1H-indol-3-yl)propyl]urea
SMILESCC(NC(=O)NCCCc1c[nH]c2ccccc12)c1cc(F)ccc1N1CCC(O)CC1
InChIInChI=1S/C25H31FN4O2/c1-17(22-15-19(26)8-9-24(22)30-13-10-20(31)11-14-30)29-25(32)27-12-4-5-18-16-28-23-7-3-2-6-21(18)23/h2-3,6-9,15-17,20,28,31H,4-5,10-14H2,1H3,(H2,27,29,32)
InChIKeyHBFLLYUIWDDVQN-UHFFFAOYSA-N
XLogP4.26
TPSA80.39 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 54.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[5-fluoro-2-(4-hydroxypiperidin-1-yl)phenyl]ethyl]-1H-indazole-3-carboxamide
CID 139012691
1-(4-hydroxy-3-methylbutan-2-yl)-3-[3-(1H-indol-3-yl)propyl]urea
CID 111455373
1-[3-(1H-indol-3-yl)propyl]-3-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]urea
CID 95616346
2-(4-hydroxypiperidin-1-yl)-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 110884235
(2S)-N-[(1R)-1-[5-fluoro-2-(4-hydroxypiperidin-1-yl)phenyl]ethyl]-2-methylpiperidine-2-carboxamide
CID 124691177
N-[1-[5-fluoro-2-(4-hydroxypiperidin-1-yl)phenyl]ethyl]-5-methyl-1H-pyrazole-3-carboxamide
CID 111696050
1-(6-fluoroquinolin-4-yl)-N-[2-(1H-indol-3-yl)ethyl]piperidine-4-carboxamide
CID 91952358
(2R)-N-[(1R)-1-[5-fluoro-2-(4-hydroxypiperidin-1-yl)phenyl]ethyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 124688498
1-(3-hydroxypropyl)-3-[3-(1H-indol-3-yl)propyl]urea
CID 111108819
1-(1-hydroxypentan-3-yl)-3-[3-(1H-indol-3-yl)propyl]urea
CID 111455371
N-[(1S)-1-[5-fluoro-2-(4-hydroxypiperidin-1-yl)phenyl]ethyl]-5-methyl-1H-pyrazole-4-carboxamide
CID 97052098
1-(2-hydroxy-1-phenylethyl)-3-[3-(1H-indol-3-yl)propyl]urea
CID 111108824

Frequently Asked Questions

What is the IUPAC name of 1-[1-[5-fluoro-2-(4-hydroxypiperidin-1-yl)phenyl]ethyl]-3-[3-(1H-indol-3-yl)propyl]urea?
The IUPAC name of 1-[1-[5-fluoro-2-(4-hydroxypiperidin-1-yl)phenyl]ethyl]-3-[3-(1H-indol-3-yl)propyl]urea (CID 86899681) is 1-[1-[5-fluoro-2-(4-hydroxypiperidin-1-yl)phenyl]ethyl]-3-[3-(1H-indol-3-yl)propyl]urea.
What is the SMILES notation for 1-[1-[5-fluoro-2-(4-hydroxypiperidin-1-yl)phenyl]ethyl]-3-[3-(1H-indol-3-yl)propyl]urea?
The canonical SMILES for 1-[1-[5-fluoro-2-(4-hydroxypiperidin-1-yl)phenyl]ethyl]-3-[3-(1H-indol-3-yl)propyl]urea is CC(NC(=O)NCCCc1c[nH]c2ccccc12)c1cc(F)ccc1N1CCC(O)CC1.
What is the InChIKey of 1-[1-[5-fluoro-2-(4-hydroxypiperidin-1-yl)phenyl]ethyl]-3-[3-(1H-indol-3-yl)propyl]urea?
The InChIKey is HBFLLYUIWDDVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O2/c1-17(22-15-19(26)8-9-24(22)30-13-10-20(31)11-14-30)29-25(32)27-12-4-5-18-16-28-23-7-3-2-6-21(18)23/h2-3,6-9,15-17,20,28,31H,4-5,10-14H2,1H3,(H2,27,29,32).
What are the key properties of 1-[1-[5-fluoro-2-(4-hydroxypiperidin-1-yl)phenyl]ethyl]-3-[3-(1H-indol-3-yl)propyl]urea?
1-[1-[5-fluoro-2-(4-hydroxypiperidin-1-yl)phenyl]ethyl]-3-[3-(1H-indol-3-yl)propyl]urea has a molecular weight of 438.55 g/mol, XLogP of 4.26, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[5-fluoro-2-(4-hydroxypiperidin-1-yl)phenyl]ethyl]-3-[3-(1H-indol-3-yl)propyl]urea is sourced from PubChem (CID 86899681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).