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

C24H20ClN3O2 — CID 172956866

IUPAC3-chloro-4-hydroxy-N-[(E)-[1-[(2-methylphenyl)methyl]indol-4-yl]methylideneamino]benzamide
SMILESCc1ccccc1Cn1ccc2c(/C=N/NC(=O)c3ccc(O)c(Cl)c3)cccc21
InChIInChI=1S/C24H20ClN3O2/c1-16-5-2-3-6-19(16)15-28-12-11-20-18(7-4-8-22(20)28)14-26-27-24(30)17-9-10-23(29)21(25)13-17/h2-14,29H,15H2,1H3,(H,27,30)/b26-14+
InChIKeyBWFSVRRILJYUIX-VULFUBBASA-N
MW417.90 g/mol
LogP5.12
Rot. Bonds5

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

3-chloro-4-hydroxy-N-[(E)-[1-[(2-methylphenyl)methyl]indol-4-yl]methylideneamino]benzamide (PubChem CID 172956866) has the molecular formula C24H20ClN3O2 and a molecular weight of 417.90 g/mol. Its IUPAC name is 3-chloro-4-hydroxy-N-[(E)-[1-[(2-methylphenyl)methyl]indol-4-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name3-chloro-4-hydroxy-N-[(E)-[1-[(2-methylphenyl)methyl]indol-4-yl]methylideneamino]benzamide
PubChem CID172956866
Molecular FormulaC24H20ClN3O2
Molecular Weight417.90 g/mol
Exact Mass417.12
IUPAC Name3-chloro-4-hydroxy-N-[(E)-[1-[(2-methylphenyl)methyl]indol-4-yl]methylideneamino]benzamide
SMILESCc1ccccc1Cn1ccc2c(/C=N/NC(=O)c3ccc(O)c(Cl)c3)cccc21
InChIInChI=1S/C24H20ClN3O2/c1-16-5-2-3-6-19(16)15-28-12-11-20-18(7-4-8-22(20)28)14-26-27-24(30)17-9-10-23(29)21(25)13-17/h2-14,29H,15H2,1H3,(H,27,30)/b26-14+
InChIKeyBWFSVRRILJYUIX-VULFUBBASA-N
XLogP5.12
TPSA66.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.90
LogP ≤ 55.12
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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Related Compounds

methyl 4-[[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]indol-1-yl]methyl]benzoate
CID 154682754
3-chloro-N-[(E)-[1-[(4-cyanophenyl)methyl]indol-4-yl]methylideneamino]-4-hydroxybenzamide
CID 154682763
3-chloro-N-[(E)-[1-[2-(diethylamino)-2-oxoethyl]indol-4-yl]methylideneamino]-4-hydroxybenzamide
CID 10873618
3-amino-4-hydroxy-N-[(E)-[1-(naphthalen-1-ylmethyl)indol-4-yl]methylideneamino]benzamide
CID 87419048
3-cyano-4-hydroxy-N-[(E)-[1-(naphthalen-1-ylmethyl)indol-4-yl]methylideneamino]benzamide
CID 59091575
3-amino-4-hydroxy-N-[(E)-[1-[(2,3,5,6-tetramethylphenyl)methyl]indol-4-yl]methylideneamino]benzamide
CID 87096465
3-chloro-4-hydroxy-N-[[1-(1-phenylethyl)indol-4-yl]methylideneamino]benzamide
CID 72514536
3-chloro-N-[(E)-[1-(4-fluorobenzoyl)indol-4-yl]methylideneamino]-4-hydroxybenzamide
CID 59091883
3-chloro-N-[[1-[2-[4-(dimethylamino)phenyl]acetyl]indol-4-yl]methylideneamino]-4-hydroxybenzamide
CID 72514126
3,5-dihydroxy-N-[(E)-[1-[(2-methylphenyl)methyl]indol-3-yl]methylideneamino]benzamide
CID 17126770
3-chloro-4-hydroxy-N-[[5-(pyrrolidin-1-ylmethyl)naphthalen-1-yl]methylideneamino]benzamide
CID 72514526
4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-N-methyl-N-(naphthalen-1-ylmethyl)naphthalene-1-carboxamide
CID 59092095

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-hydroxy-N-[(E)-[1-[(2-methylphenyl)methyl]indol-4-yl]methylideneamino]benzamide?
The IUPAC name of 3-chloro-4-hydroxy-N-[(E)-[1-[(2-methylphenyl)methyl]indol-4-yl]methylideneamino]benzamide (CID 172956866) is 3-chloro-4-hydroxy-N-[(E)-[1-[(2-methylphenyl)methyl]indol-4-yl]methylideneamino]benzamide.
What is the SMILES notation for 3-chloro-4-hydroxy-N-[(E)-[1-[(2-methylphenyl)methyl]indol-4-yl]methylideneamino]benzamide?
The canonical SMILES for 3-chloro-4-hydroxy-N-[(E)-[1-[(2-methylphenyl)methyl]indol-4-yl]methylideneamino]benzamide is Cc1ccccc1Cn1ccc2c(/C=N/NC(=O)c3ccc(O)c(Cl)c3)cccc21.
What is the InChIKey of 3-chloro-4-hydroxy-N-[(E)-[1-[(2-methylphenyl)methyl]indol-4-yl]methylideneamino]benzamide?
The InChIKey is BWFSVRRILJYUIX-VULFUBBASA-N. The full InChI is InChI=1S/C24H20ClN3O2/c1-16-5-2-3-6-19(16)15-28-12-11-20-18(7-4-8-22(20)28)14-26-27-24(30)17-9-10-23(29)21(25)13-17/h2-14,29H,15H2,1H3,(H,27,30)/b26-14+.
What are the key properties of 3-chloro-4-hydroxy-N-[(E)-[1-[(2-methylphenyl)methyl]indol-4-yl]methylideneamino]benzamide?
3-chloro-4-hydroxy-N-[(E)-[1-[(2-methylphenyl)methyl]indol-4-yl]methylideneamino]benzamide has a molecular weight of 417.90 g/mol, XLogP of 5.12, 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-methylphenyl)methyl]indol-4-yl]methylideneamino]benzamide is sourced from PubChem (CID 172956866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).