3-chloro-4-hydroxy-N-[(E)-[1-[(2,4,6-trimethylphenyl)methyl]indol-4-yl]methylideneamino]benzamide

C26H24ClN3O2 — CID 11102344

IUPAC3-chloro-4-hydroxy-N-[(E)-[1-[(2,4,6-trimethylphenyl)methyl]indol-4-yl]methylideneamino]benzamide
SMILESCc1cc(C)c(Cn2ccc3c(/C=N/NC(=O)c4ccc(O)c(Cl)c4)cccc32)c(C)c1
InChIInChI=1S/C26H24ClN3O2/c1-16-11-17(2)22(18(3)12-16)15-30-10-9-21-20(5-4-6-24(21)30)14-28-29-26(32)19-7-8-25(31)23(27)13-19/h4-14,31H,15H2,1-3H3,(H,29,32)/b28-14+
InChIKeyYIWGOPHUCSUKTR-CCVNUDIWSA-N
MW445.95 g/mol
LogP5.74
Rot. Bonds5

About 3-chloro-4-hydroxy-N-[(E)-[1-[(2,4,6-trimethylphenyl)methyl]indol-4-yl]methylideneamino]benzamide

3-chloro-4-hydroxy-N-[(E)-[1-[(2,4,6-trimethylphenyl)methyl]indol-4-yl]methylideneamino]benzamide (PubChem CID 11102344) has the molecular formula C26H24ClN3O2 and a molecular weight of 445.95 g/mol. Its IUPAC name is 3-chloro-4-hydroxy-N-[(E)-[1-[(2,4,6-trimethylphenyl)methyl]indol-4-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name3-chloro-4-hydroxy-N-[(E)-[1-[(2,4,6-trimethylphenyl)methyl]indol-4-yl]methylideneamino]benzamide
PubChem CID11102344
Molecular FormulaC26H24ClN3O2
Molecular Weight445.95 g/mol
Exact Mass445.16
IUPAC Name3-chloro-4-hydroxy-N-[(E)-[1-[(2,4,6-trimethylphenyl)methyl]indol-4-yl]methylideneamino]benzamide
SMILESCc1cc(C)c(Cn2ccc3c(/C=N/NC(=O)c4ccc(O)c(Cl)c4)cccc32)c(C)c1
InChIInChI=1S/C26H24ClN3O2/c1-16-11-17(2)22(18(3)12-16)15-30-10-9-21-20(5-4-6-24(21)30)14-28-29-26(32)19-7-8-25(31)23(27)13-19/h4-14,31H,15H2,1-3H3,(H,29,32)/b28-14+
InChIKeyYIWGOPHUCSUKTR-CCVNUDIWSA-N
XLogP5.74
TPSA66.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.95
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-hydroxy-N-[(E)-[1-[(2,4,6-trimethylphenyl)methyl]indol-4-yl]methylideneamino]benzamide?
The IUPAC name of 3-chloro-4-hydroxy-N-[(E)-[1-[(2,4,6-trimethylphenyl)methyl]indol-4-yl]methylideneamino]benzamide (CID 11102344) is 3-chloro-4-hydroxy-N-[(E)-[1-[(2,4,6-trimethylphenyl)methyl]indol-4-yl]methylideneamino]benzamide.
What is the SMILES notation for 3-chloro-4-hydroxy-N-[(E)-[1-[(2,4,6-trimethylphenyl)methyl]indol-4-yl]methylideneamino]benzamide?
The canonical SMILES for 3-chloro-4-hydroxy-N-[(E)-[1-[(2,4,6-trimethylphenyl)methyl]indol-4-yl]methylideneamino]benzamide is Cc1cc(C)c(Cn2ccc3c(/C=N/NC(=O)c4ccc(O)c(Cl)c4)cccc32)c(C)c1.
What is the InChIKey of 3-chloro-4-hydroxy-N-[(E)-[1-[(2,4,6-trimethylphenyl)methyl]indol-4-yl]methylideneamino]benzamide?
The InChIKey is YIWGOPHUCSUKTR-CCVNUDIWSA-N. The full InChI is InChI=1S/C26H24ClN3O2/c1-16-11-17(2)22(18(3)12-16)15-30-10-9-21-20(5-4-6-24(21)30)14-28-29-26(32)19-7-8-25(31)23(27)13-19/h4-14,31H,15H2,1-3H3,(H,29,32)/b28-14+.
What are the key properties of 3-chloro-4-hydroxy-N-[(E)-[1-[(2,4,6-trimethylphenyl)methyl]indol-4-yl]methylideneamino]benzamide?
3-chloro-4-hydroxy-N-[(E)-[1-[(2,4,6-trimethylphenyl)methyl]indol-4-yl]methylideneamino]benzamide has a molecular weight of 445.95 g/mol, XLogP of 5.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-hydroxy-N-[(E)-[1-[(2,4,6-trimethylphenyl)methyl]indol-4-yl]methylideneamino]benzamide is sourced from PubChem (CID 11102344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).