1-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]indole-3-carbaldehyde

C23H18N4O2 — CID 152961018

IUPAC1-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]indole-3-carbaldehyde
SMILESCc1cc(Cn2cc(C=O)c3ccccc32)c(O)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C23H18N4O2/c1-15-10-16(12-26-13-17(14-28)18-6-2-5-9-21(18)26)23(29)22(11-15)27-24-19-7-3-4-8-20(19)25-27/h2-11,13-14,29H,12H2,1H3
InChIKeyUQOKUGIYNKSTOK-UHFFFAOYSA-N
MW382.42 g/mol
LogP4.25
Rot. Bonds4

About 1-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]indole-3-carbaldehyde

1-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]indole-3-carbaldehyde (PubChem CID 152961018) has the molecular formula C23H18N4O2 and a molecular weight of 382.42 g/mol. Its IUPAC name is 1-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]indole-3-carbaldehyde.

Molecular Properties

Compound Name1-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]indole-3-carbaldehyde
PubChem CID152961018
Molecular FormulaC23H18N4O2
Molecular Weight382.42 g/mol
Exact Mass382.14
IUPAC Name1-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]indole-3-carbaldehyde
SMILESCc1cc(Cn2cc(C=O)c3ccccc32)c(O)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C23H18N4O2/c1-15-10-16(12-26-13-17(14-28)18-6-2-5-9-21(18)26)23(29)22(11-15)27-24-19-7-3-4-8-20(19)25-27/h2-11,13-14,29H,12H2,1H3
InChIKeyUQOKUGIYNKSTOK-UHFFFAOYSA-N
XLogP4.25
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[2,5-dimethyl-3-[[3-[(2,4,6-trimethylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]methyl]phenyl]benzotriazole
CID 154931940
1,3-bis[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]imidazolidin-2-one
CID 139995346
4-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-methylamino]benzaldehyde
CID 154932011
1-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]-3,5,5-trimethylimidazolidine-2,4-dione
CID 23382335
1-[(4-fluoro-2-methylphenyl)methyl]indole-3-carbaldehyde
CID 114346607
1-[(4-chloro-2-fluorophenyl)methyl]indole-3-carbaldehyde
CID 114851412
2-(benzotriazol-2-yl)-4,6-dimethylphenol
CID 90698610
4-[(3-formylindol-1-yl)methyl]-3-methylbenzonitrile
CID 114484983
2-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]-4,5-dihydroisoindole-1,3-diol
CID 54341419
2-(5-chlorobenzotriazol-2-yl)-6-(chloromethyl)-4-methylphenol
CID 67294335
1-[(2,3-dichlorophenyl)methyl]indole-3-carbaldehyde
CID 107307208
1-[[2-(trifluoromethyl)phenyl]methyl]indole-3-carbaldehyde
CID 18973324

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]indole-3-carbaldehyde?
The IUPAC name of 1-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]indole-3-carbaldehyde (CID 152961018) is 1-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]indole-3-carbaldehyde.
What is the SMILES notation for 1-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]indole-3-carbaldehyde?
The canonical SMILES for 1-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]indole-3-carbaldehyde is Cc1cc(Cn2cc(C=O)c3ccccc32)c(O)c(-n2nc3ccccc3n2)c1.
What is the InChIKey of 1-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]indole-3-carbaldehyde?
The InChIKey is UQOKUGIYNKSTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O2/c1-15-10-16(12-26-13-17(14-28)18-6-2-5-9-21(18)26)23(29)22(11-15)27-24-19-7-3-4-8-20(19)25-27/h2-11,13-14,29H,12H2,1H3.
What are the key properties of 1-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]indole-3-carbaldehyde?
1-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]indole-3-carbaldehyde has a molecular weight of 382.42 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]indole-3-carbaldehyde is sourced from PubChem (CID 152961018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).