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

C21H23FN4O — CID 135605312

IUPAC3-[[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-4-methyl-1H-indol-2-ol
SMILESCc1cccc2[nH]c(O)c(/C=N/c3ccc(N4CCN(C)CC4)c(F)c3)c12
InChIInChI=1S/C21H23FN4O/c1-14-4-3-5-18-20(14)16(21(27)24-18)13-23-15-6-7-19(17(22)12-15)26-10-8-25(2)9-11-26/h3-7,12-13,24,27H,8-11H2,1-2H3/b23-13+
InChIKeyIFHUNDUNUPBQRS-YDZHTSKRSA-N
MW366.44 g/mol
LogP3.82
Rot. Bonds3

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

3-[[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-4-methyl-1H-indol-2-ol (PubChem CID 135605312) has the molecular formula C21H23FN4O and a molecular weight of 366.44 g/mol. Its IUPAC name is 3-[[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-4-methyl-1H-indol-2-ol.

Molecular Properties

Compound Name3-[[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-4-methyl-1H-indol-2-ol
PubChem CID135605312
Molecular FormulaC21H23FN4O
Molecular Weight366.44 g/mol
Exact Mass366.19
IUPAC Name3-[[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-4-methyl-1H-indol-2-ol
SMILESCc1cccc2[nH]c(O)c(/C=N/c3ccc(N4CCN(C)CC4)c(F)c3)c12
InChIInChI=1S/C21H23FN4O/c1-14-4-3-5-18-20(14)16(21(27)24-18)13-23-15-6-7-19(17(22)12-15)26-10-8-25(2)9-11-26/h3-7,12-13,24,27H,8-11H2,1-2H3/b23-13+
InChIKeyIFHUNDUNUPBQRS-YDZHTSKRSA-N
XLogP3.82
TPSA54.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 53.82
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

3-[[3-fluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]iminomethyl]-4-methyl-1H-indol-2-ol
CID 135605226
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)phenyl]iminomethyl]-4-methyl-1H-indol-2-ol
CID 135605341
6-fluoro-3-[[3-fluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]iminomethyl]-1H-indol-2-ol
CID 135605098
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
5-fluoro-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indol-2-ol
CID 135482238
4-fluoro-3-[[3-fluoro-4-(2-morpholin-4-ylethylamino)phenyl]iminomethyl]-1H-indol-2-ol
CID 135605535
4-methyl-3-[[4-(2-morpholin-4-ylethylamino)phenyl]iminomethyl]-1H-indol-2-ol
CID 135605299
4-fluoro-3-[[3-methyl-4-(3-morpholin-4-ylpropylamino)phenyl]iminomethyl]-1H-indol-2-ol
CID 135605378

Frequently Asked Questions

What is the IUPAC name of 3-[[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-4-methyl-1H-indol-2-ol?
The IUPAC name of 3-[[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-4-methyl-1H-indol-2-ol (CID 135605312) is 3-[[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-4-methyl-1H-indol-2-ol.
What is the SMILES notation for 3-[[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-4-methyl-1H-indol-2-ol?
The canonical SMILES for 3-[[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-4-methyl-1H-indol-2-ol is Cc1cccc2[nH]c(O)c(/C=N/c3ccc(N4CCN(C)CC4)c(F)c3)c12.
What is the InChIKey of 3-[[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-4-methyl-1H-indol-2-ol?
The InChIKey is IFHUNDUNUPBQRS-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H23FN4O/c1-14-4-3-5-18-20(14)16(21(27)24-18)13-23-15-6-7-19(17(22)12-15)26-10-8-25(2)9-11-26/h3-7,12-13,24,27H,8-11H2,1-2H3/b23-13+.
What are the key properties of 3-[[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-4-methyl-1H-indol-2-ol?
3-[[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-4-methyl-1H-indol-2-ol has a molecular weight of 366.44 g/mol, XLogP of 3.82, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-4-methyl-1H-indol-2-ol is sourced from PubChem (CID 135605312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).