3-[[4-(4-butylpiperazin-1-yl)-3-methylphenyl]iminomethyl]-6-fluoro-1H-indol-2-ol

C24H29FN4O — CID 135605429

IUPAC3-[[4-(4-butylpiperazin-1-yl)-3-methylphenyl]iminomethyl]-6-fluoro-1H-indol-2-ol
SMILESCCCCN1CCN(c2ccc(/N=C/c3c(O)[nH]c4cc(F)ccc34)cc2C)CC1
InChIInChI=1S/C24H29FN4O/c1-3-4-9-28-10-12-29(13-11-28)23-8-6-19(14-17(23)2)26-16-21-20-7-5-18(25)15-22(20)27-24(21)30/h5-8,14-16,27,30H,3-4,9-13H2,1-2H3/b26-16+
InChIKeyUOHHXXAAEUFUSX-WGOQTCKBSA-N
MW408.52 g/mol
LogP4.99
Rot. Bonds6

About 3-[[4-(4-butylpiperazin-1-yl)-3-methylphenyl]iminomethyl]-6-fluoro-1H-indol-2-ol

3-[[4-(4-butylpiperazin-1-yl)-3-methylphenyl]iminomethyl]-6-fluoro-1H-indol-2-ol (PubChem CID 135605429) has the molecular formula C24H29FN4O and a molecular weight of 408.52 g/mol. Its IUPAC name is 3-[[4-(4-butylpiperazin-1-yl)-3-methylphenyl]iminomethyl]-6-fluoro-1H-indol-2-ol.

Molecular Properties

Compound Name3-[[4-(4-butylpiperazin-1-yl)-3-methylphenyl]iminomethyl]-6-fluoro-1H-indol-2-ol
PubChem CID135605429
Molecular FormulaC24H29FN4O
Molecular Weight408.52 g/mol
Exact Mass408.23
IUPAC Name3-[[4-(4-butylpiperazin-1-yl)-3-methylphenyl]iminomethyl]-6-fluoro-1H-indol-2-ol
SMILESCCCCN1CCN(c2ccc(/N=C/c3c(O)[nH]c4cc(F)ccc34)cc2C)CC1
InChIInChI=1S/C24H29FN4O/c1-3-4-9-28-10-12-29(13-11-28)23-8-6-19(14-17(23)2)26-16-21-20-7-5-18(25)15-22(20)27-24(21)30/h5-8,14-16,27,30H,3-4,9-13H2,1-2H3/b26-16+
InChIKeyUOHHXXAAEUFUSX-WGOQTCKBSA-N
XLogP4.99
TPSA54.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

6-fluoro-3-[[3-fluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]iminomethyl]-1H-indol-2-ol
CID 135605098
6-fluoro-3-[[3-fluoro-4-(4-propylpiperidin-1-yl)phenyl]iminomethyl]-1H-indol-2-ol
CID 135605406
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
6-fluoro-3-[[4-(4-piperidin-1-ylbutyl)phenyl]iminomethyl]-1H-indol-2-ol
CID 135605125
3-[[4-(4-butylpiperazin-1-yl)phenyl]iminomethyl]-4-methyl-1H-indol-2-ol
CID 135605341
3-[[3-fluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]iminomethyl]-4-methyl-1H-indol-2-ol
CID 135605226
6-fluoro-3-[[4-(2-piperidin-1-ylethoxy)phenyl]iminomethyl]-1H-indol-2-ol
CID 135605510
3-[[4-(dipropylamino)phenyl]iminomethyl]-6-fluoro-1H-indol-2-ol
CID 135605075
3-[[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-4-methyl-1H-indol-2-ol
CID 135605312
5-fluoro-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indol-2-ol
CID 135482238
3-[[4-[cyclopropylmethyl(propyl)amino]-3-fluorophenyl]iminomethyl]-6-fluoro-1H-indol-2-ol
CID 135605206

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-butylpiperazin-1-yl)-3-methylphenyl]iminomethyl]-6-fluoro-1H-indol-2-ol?
The IUPAC name of 3-[[4-(4-butylpiperazin-1-yl)-3-methylphenyl]iminomethyl]-6-fluoro-1H-indol-2-ol (CID 135605429) is 3-[[4-(4-butylpiperazin-1-yl)-3-methylphenyl]iminomethyl]-6-fluoro-1H-indol-2-ol.
What is the SMILES notation for 3-[[4-(4-butylpiperazin-1-yl)-3-methylphenyl]iminomethyl]-6-fluoro-1H-indol-2-ol?
The canonical SMILES for 3-[[4-(4-butylpiperazin-1-yl)-3-methylphenyl]iminomethyl]-6-fluoro-1H-indol-2-ol is CCCCN1CCN(c2ccc(/N=C/c3c(O)[nH]c4cc(F)ccc34)cc2C)CC1.
What is the InChIKey of 3-[[4-(4-butylpiperazin-1-yl)-3-methylphenyl]iminomethyl]-6-fluoro-1H-indol-2-ol?
The InChIKey is UOHHXXAAEUFUSX-WGOQTCKBSA-N. The full InChI is InChI=1S/C24H29FN4O/c1-3-4-9-28-10-12-29(13-11-28)23-8-6-19(14-17(23)2)26-16-21-20-7-5-18(25)15-22(20)27-24(21)30/h5-8,14-16,27,30H,3-4,9-13H2,1-2H3/b26-16+.
What are the key properties of 3-[[4-(4-butylpiperazin-1-yl)-3-methylphenyl]iminomethyl]-6-fluoro-1H-indol-2-ol?
3-[[4-(4-butylpiperazin-1-yl)-3-methylphenyl]iminomethyl]-6-fluoro-1H-indol-2-ol has a molecular weight of 408.52 g/mol, XLogP of 4.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-butylpiperazin-1-yl)-3-methylphenyl]iminomethyl]-6-fluoro-1H-indol-2-ol is sourced from PubChem (CID 135605429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).