3-[[3-fluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]iminomethyl]-4-methyl-1H-indol-2-ol

C23H27FN4O2 — CID 135605226

IUPAC3-[[3-fluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]iminomethyl]-4-methyl-1H-indol-2-ol
SMILESCOCCN1CCN(c2ccc(/N=C/c3c(O)[nH]c4cccc(C)c34)cc2F)CC1
InChIInChI=1S/C23H27FN4O2/c1-16-4-3-5-20-22(16)18(23(29)26-20)15-25-17-6-7-21(19(24)14-17)28-10-8-27(9-11-28)12-13-30-2/h3-7,14-15,26,29H,8-13H2,1-2H3/b25-15+
InChIKeyJBCUPDKPVLEDKA-MFKUBSTISA-N
MW410.49 g/mol
LogP3.84
Rot. Bonds6

About 3-[[3-fluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]iminomethyl]-4-methyl-1H-indol-2-ol

3-[[3-fluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]iminomethyl]-4-methyl-1H-indol-2-ol (PubChem CID 135605226) has the molecular formula C23H27FN4O2 and a molecular weight of 410.49 g/mol. Its IUPAC name is 3-[[3-fluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]iminomethyl]-4-methyl-1H-indol-2-ol.

Molecular Properties

Compound Name3-[[3-fluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]iminomethyl]-4-methyl-1H-indol-2-ol
PubChem CID135605226
Molecular FormulaC23H27FN4O2
Molecular Weight410.49 g/mol
Exact Mass410.21
IUPAC Name3-[[3-fluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]iminomethyl]-4-methyl-1H-indol-2-ol
SMILESCOCCN1CCN(c2ccc(/N=C/c3c(O)[nH]c4cccc(C)c34)cc2F)CC1
InChIInChI=1S/C23H27FN4O2/c1-16-4-3-5-20-22(16)18(23(29)26-20)15-25-17-6-7-21(19(24)14-17)28-10-8-27(9-11-28)12-13-30-2/h3-7,14-15,26,29H,8-13H2,1-2H3/b25-15+
InChIKeyJBCUPDKPVLEDKA-MFKUBSTISA-N
XLogP3.84
TPSA64.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-4-methyl-1H-indol-2-ol
CID 135605312
6-fluoro-3-[[3-fluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]iminomethyl]-1H-indol-2-ol
CID 135605098
3-[[4-(4-butylpiperazin-1-yl)phenyl]iminomethyl]-4-methyl-1H-indol-2-ol
CID 135605341
3-[(3-hydroxy-4-methylphenyl)iminomethyl]-4-methyl-1H-indol-2-ol
CID 135605545
1-[4-[(4-fluoro-2-hydroxy-1H-indol-3-yl)methylideneamino]-2-methylphenyl]piperidine-4-carboxylic acid
CID 135605301
3-[[4-(4-butylpiperazin-1-yl)-3-methylphenyl]iminomethyl]-6-fluoro-1H-indol-2-ol
CID 135605429
4-methyl-3-[[4-(2-morpholin-4-ylethylamino)phenyl]iminomethyl]-1H-indol-2-ol
CID 135605299
4-fluoro-3-[[3-fluoro-4-(2-morpholin-4-ylethylamino)phenyl]iminomethyl]-1H-indol-2-ol
CID 135605535
4-fluoro-3-[[3-methyl-4-(3-morpholin-4-ylpropylamino)phenyl]iminomethyl]-1H-indol-2-ol
CID 135605378
3-[(3-methyl-4-pyrrolidin-1-ylphenyl)iminomethyl]-1H-indol-2-ol
CID 135605363
6-fluoro-3-[(3-fluoro-4-morpholin-4-ylphenyl)iminomethyl]-1H-indol-2-ol
CID 135605323
4-fluoro-3-[[3-fluoro-4-(3-pyridin-2-ylpyrrolidin-1-yl)phenyl]iminomethyl]-1H-indol-2-ol
CID 135605411

Frequently Asked Questions

What is the IUPAC name of 3-[[3-fluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]iminomethyl]-4-methyl-1H-indol-2-ol?
The IUPAC name of 3-[[3-fluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]iminomethyl]-4-methyl-1H-indol-2-ol (CID 135605226) is 3-[[3-fluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]iminomethyl]-4-methyl-1H-indol-2-ol.
What is the SMILES notation for 3-[[3-fluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]iminomethyl]-4-methyl-1H-indol-2-ol?
The canonical SMILES for 3-[[3-fluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]iminomethyl]-4-methyl-1H-indol-2-ol is COCCN1CCN(c2ccc(/N=C/c3c(O)[nH]c4cccc(C)c34)cc2F)CC1.
What is the InChIKey of 3-[[3-fluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]iminomethyl]-4-methyl-1H-indol-2-ol?
The InChIKey is JBCUPDKPVLEDKA-MFKUBSTISA-N. The full InChI is InChI=1S/C23H27FN4O2/c1-16-4-3-5-20-22(16)18(23(29)26-20)15-25-17-6-7-21(19(24)14-17)28-10-8-27(9-11-28)12-13-30-2/h3-7,14-15,26,29H,8-13H2,1-2H3/b25-15+.
What are the key properties of 3-[[3-fluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]iminomethyl]-4-methyl-1H-indol-2-ol?
3-[[3-fluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]iminomethyl]-4-methyl-1H-indol-2-ol has a molecular weight of 410.49 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-fluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]iminomethyl]-4-methyl-1H-indol-2-ol is sourced from PubChem (CID 135605226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).