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

C24H30N4O — CID 135605341

IUPAC3-[[4-(4-butylpiperazin-1-yl)phenyl]iminomethyl]-4-methyl-1H-indol-2-ol
SMILESCCCCN1CCN(c2ccc(/N=C/c3c(O)[nH]c4cccc(C)c34)cc2)CC1
InChIInChI=1S/C24H30N4O/c1-3-4-12-27-13-15-28(16-14-27)20-10-8-19(9-11-20)25-17-21-23-18(2)6-5-7-22(23)26-24(21)29/h5-11,17,26,29H,3-4,12-16H2,1-2H3/b25-17+
InChIKeyJNKIAJDGXGXSID-KOEQRZSOSA-N
MW390.53 g/mol
LogP4.85
Rot. Bonds6

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

3-[[4-(4-butylpiperazin-1-yl)phenyl]iminomethyl]-4-methyl-1H-indol-2-ol (PubChem CID 135605341) has the molecular formula C24H30N4O and a molecular weight of 390.53 g/mol. Its IUPAC name is 3-[[4-(4-butylpiperazin-1-yl)phenyl]iminomethyl]-4-methyl-1H-indol-2-ol.

Molecular Properties

Compound Name3-[[4-(4-butylpiperazin-1-yl)phenyl]iminomethyl]-4-methyl-1H-indol-2-ol
PubChem CID135605341
Molecular FormulaC24H30N4O
Molecular Weight390.53 g/mol
Exact Mass390.24
IUPAC Name3-[[4-(4-butylpiperazin-1-yl)phenyl]iminomethyl]-4-methyl-1H-indol-2-ol
SMILESCCCCN1CCN(c2ccc(/N=C/c3c(O)[nH]c4cccc(C)c34)cc2)CC1
InChIInChI=1S/C24H30N4O/c1-3-4-12-27-13-15-28(16-14-27)20-10-8-19(9-11-20)25-17-21-23-18(2)6-5-7-22(23)26-24(21)29/h5-11,17,26,29H,3-4,12-16H2,1-2H3/b25-17+
InChIKeyJNKIAJDGXGXSID-KOEQRZSOSA-N
XLogP4.85
TPSA54.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 54.85
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-[[4-(4-butylpiperazin-1-yl)-3-methylphenyl]iminomethyl]-6-fluoro-1H-indol-2-ol
CID 135605429
3-[(3-hydroxy-4-methylphenyl)iminomethyl]-4-methyl-1H-indol-2-ol
CID 135605545
4-fluoro-3-[[3-methyl-4-(3-morpholin-4-ylpropylamino)phenyl]iminomethyl]-1H-indol-2-ol
CID 135605378
5-fluoro-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indol-2-ol
CID 135482238
6-chloro-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indol-2-ol
CID 137006478
3-[[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]iminomethyl]-4-fluoro-1H-indol-2-ol
CID 135605174
6-methyl-3-[(4-piperidin-1-ylphenyl)iminomethyl]-1H-indol-2-ol
CID 137006190
4-fluoro-3-[[3-fluoro-4-(2-morpholin-4-ylethylamino)phenyl]iminomethyl]-1H-indol-2-ol
CID 135605535
3-[(3-methyl-4-pyrrolidin-1-ylphenyl)iminomethyl]-1H-indol-2-ol
CID 135605363
6-bromo-3-[(4-morpholin-4-ylphenyl)iminomethyl]-1H-indol-2-ol
CID 135481875
N-[3-[2-hydroxy-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indole-6-carbonyl]phenyl]-2,5-dimethylpyrazole-3-carboxamide
CID 135441301

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-butylpiperazin-1-yl)phenyl]iminomethyl]-4-methyl-1H-indol-2-ol?
The IUPAC name of 3-[[4-(4-butylpiperazin-1-yl)phenyl]iminomethyl]-4-methyl-1H-indol-2-ol (CID 135605341) is 3-[[4-(4-butylpiperazin-1-yl)phenyl]iminomethyl]-4-methyl-1H-indol-2-ol.
What is the SMILES notation for 3-[[4-(4-butylpiperazin-1-yl)phenyl]iminomethyl]-4-methyl-1H-indol-2-ol?
The canonical SMILES for 3-[[4-(4-butylpiperazin-1-yl)phenyl]iminomethyl]-4-methyl-1H-indol-2-ol is CCCCN1CCN(c2ccc(/N=C/c3c(O)[nH]c4cccc(C)c34)cc2)CC1.
What is the InChIKey of 3-[[4-(4-butylpiperazin-1-yl)phenyl]iminomethyl]-4-methyl-1H-indol-2-ol?
The InChIKey is JNKIAJDGXGXSID-KOEQRZSOSA-N. The full InChI is InChI=1S/C24H30N4O/c1-3-4-12-27-13-15-28(16-14-27)20-10-8-19(9-11-20)25-17-21-23-18(2)6-5-7-22(23)26-24(21)29/h5-11,17,26,29H,3-4,12-16H2,1-2H3/b25-17+.
What are the key properties of 3-[[4-(4-butylpiperazin-1-yl)phenyl]iminomethyl]-4-methyl-1H-indol-2-ol?
3-[[4-(4-butylpiperazin-1-yl)phenyl]iminomethyl]-4-methyl-1H-indol-2-ol has a molecular weight of 390.53 g/mol, XLogP of 4.85, 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)phenyl]iminomethyl]-4-methyl-1H-indol-2-ol is sourced from PubChem (CID 135605341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).