2-[1-[(3,4-difluorophenyl)methyl]-4-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]piperazin-2-yl]ethanol

C24H29F2N3O2 — CID 45215915

IUPAC2-[1-[(3,4-difluorophenyl)methyl]-4-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]piperazin-2-yl]ethanol
SMILESCOc1ccc2[nH]c(CN3CCN(Cc4ccc(F)c(F)c4)C(CCO)C3)c(C)c2c1
InChIInChI=1S/C24H29F2N3O2/c1-16-20-12-19(31-2)4-6-23(20)27-24(16)15-28-8-9-29(18(14-28)7-10-30)13-17-3-5-21(25)22(26)11-17/h3-6,11-12,18,27,30H,7-10,13-15H2,1-2H3
InChIKeyHQDDULPFRDGCDJ-UHFFFAOYSA-N
MW429.51 g/mol
LogP3.83
Rot. Bonds7

About 2-[1-[(3,4-difluorophenyl)methyl]-4-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]piperazin-2-yl]ethanol

2-[1-[(3,4-difluorophenyl)methyl]-4-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]piperazin-2-yl]ethanol (PubChem CID 45215915) has the molecular formula C24H29F2N3O2 and a molecular weight of 429.51 g/mol. Its IUPAC name is 2-[1-[(3,4-difluorophenyl)methyl]-4-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[1-[(3,4-difluorophenyl)methyl]-4-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]piperazin-2-yl]ethanol
PubChem CID45215915
Molecular FormulaC24H29F2N3O2
Molecular Weight429.51 g/mol
Exact Mass429.22
IUPAC Name2-[1-[(3,4-difluorophenyl)methyl]-4-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]piperazin-2-yl]ethanol
SMILESCOc1ccc2[nH]c(CN3CCN(Cc4ccc(F)c(F)c4)C(CCO)C3)c(C)c2c1
InChIInChI=1S/C24H29F2N3O2/c1-16-20-12-19(31-2)4-6-23(20)27-24(16)15-28-8-9-29(18(14-28)7-10-30)13-17-3-5-21(25)22(26)11-17/h3-6,11-12,18,27,30H,7-10,13-15H2,1-2H3
InChIKeyHQDDULPFRDGCDJ-UHFFFAOYSA-N
XLogP3.83
TPSA51.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

2-[(2R)-4-[(3,4-difluorophenyl)methyl]-1-[(3,5-dimethoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 98576280
2-[(2R)-1-[(3,4-difluorophenyl)methyl]-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol
CID 51622379
2-[4-[(3,4-difluorophenyl)methyl]-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl]ethanol
CID 45188212
2-[4-[(2-fluoro-4-methoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]piperazin-2-yl]ethanol
CID 45210132
2-[(2S)-1-[(4-fluorophenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 51635847
2-[(2S)-1-[(3,4-difluorophenyl)methyl]-4-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]piperazin-2-yl]ethanol
CID 29021777
2-[(2R)-1-[(3,4-difluorophenyl)methyl]-4-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]piperazin-2-yl]ethanol
CID 51907398
2-[(2R)-1-[(3,4-difluorophenyl)methyl]-4-(2-methylpropyl)piperazin-2-yl]ethanol
CID 51622355
2-[1-[(3,4-difluorophenyl)methyl]-4-(pyridin-4-ylmethyl)piperazin-2-yl]ethanol
CID 45224474
2-[[(3R)-3-(2-hydroxyethyl)-4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-5-methoxyphenol
CID 98573625
2-[4-[(2-fluorophenyl)methyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 45195244
2-[1-[(3,4-difluorophenyl)methyl]-4-[(6-methyl-2-pyridinyl)methyl]piperazin-2-yl]ethanol
CID 45208876

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3,4-difluorophenyl)methyl]-4-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]piperazin-2-yl]ethanol?
The IUPAC name of 2-[1-[(3,4-difluorophenyl)methyl]-4-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]piperazin-2-yl]ethanol (CID 45215915) is 2-[1-[(3,4-difluorophenyl)methyl]-4-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[1-[(3,4-difluorophenyl)methyl]-4-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]piperazin-2-yl]ethanol?
The canonical SMILES for 2-[1-[(3,4-difluorophenyl)methyl]-4-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]piperazin-2-yl]ethanol is COc1ccc2[nH]c(CN3CCN(Cc4ccc(F)c(F)c4)C(CCO)C3)c(C)c2c1.
What is the InChIKey of 2-[1-[(3,4-difluorophenyl)methyl]-4-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]piperazin-2-yl]ethanol?
The InChIKey is HQDDULPFRDGCDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F2N3O2/c1-16-20-12-19(31-2)4-6-23(20)27-24(16)15-28-8-9-29(18(14-28)7-10-30)13-17-3-5-21(25)22(26)11-17/h3-6,11-12,18,27,30H,7-10,13-15H2,1-2H3.
What are the key properties of 2-[1-[(3,4-difluorophenyl)methyl]-4-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]piperazin-2-yl]ethanol?
2-[1-[(3,4-difluorophenyl)methyl]-4-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]piperazin-2-yl]ethanol has a molecular weight of 429.51 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3,4-difluorophenyl)methyl]-4-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]piperazin-2-yl]ethanol is sourced from PubChem (CID 45215915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).