3-chloro-4-hydroxy-N-[[1-[2-oxo-2-(2-phenylethylamino)ethyl]indol-3-yl]methylideneamino]benzamide

C26H23ClN4O3 — CID 72513951

IUPAC3-chloro-4-hydroxy-N-[[1-[2-oxo-2-(2-phenylethylamino)ethyl]indol-3-yl]methylideneamino]benzamide
SMILESO=C(Cn1cc(C=NNC(=O)c2ccc(O)c(Cl)c2)c2ccccc21)NCCc1ccccc1
InChIInChI=1S/C26H23ClN4O3/c27-22-14-19(10-11-24(22)32)26(34)30-29-15-20-16-31(23-9-5-4-8-21(20)23)17-25(33)28-13-12-18-6-2-1-3-7-18/h1-11,14-16,32H,12-13,17H2,(H,28,33)(H,30,34)
InChIKeyZGJCEMHBPILENJ-UHFFFAOYSA-N
MW474.95 g/mol
LogP4.12
Rot. Bonds8

About 3-chloro-4-hydroxy-N-[[1-[2-oxo-2-(2-phenylethylamino)ethyl]indol-3-yl]methylideneamino]benzamide

3-chloro-4-hydroxy-N-[[1-[2-oxo-2-(2-phenylethylamino)ethyl]indol-3-yl]methylideneamino]benzamide (PubChem CID 72513951) has the molecular formula C26H23ClN4O3 and a molecular weight of 474.95 g/mol. Its IUPAC name is 3-chloro-4-hydroxy-N-[[1-[2-oxo-2-(2-phenylethylamino)ethyl]indol-3-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name3-chloro-4-hydroxy-N-[[1-[2-oxo-2-(2-phenylethylamino)ethyl]indol-3-yl]methylideneamino]benzamide
PubChem CID72513951
Molecular FormulaC26H23ClN4O3
Molecular Weight474.95 g/mol
Exact Mass474.15
IUPAC Name3-chloro-4-hydroxy-N-[[1-[2-oxo-2-(2-phenylethylamino)ethyl]indol-3-yl]methylideneamino]benzamide
SMILESO=C(Cn1cc(C=NNC(=O)c2ccc(O)c(Cl)c2)c2ccccc21)NCCc1ccccc1
InChIInChI=1S/C26H23ClN4O3/c27-22-14-19(10-11-24(22)32)26(34)30-29-15-20-16-31(23-9-5-4-8-21(20)23)17-25(33)28-13-12-18-6-2-1-3-7-18/h1-11,14-16,32H,12-13,17H2,(H,28,33)(H,30,34)
InChIKeyZGJCEMHBPILENJ-UHFFFAOYSA-N
XLogP4.12
TPSA95.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.95
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

3-chloro-4-hydroxy-N-[(E)-[1-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]indol-3-yl]methylideneamino]benzamide
CID 59092119
4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-N-[2-(4-fluorophenyl)ethyl]naphthalene-1-carboxamide
CID 72513793
4-amino-N-[(1-benzylindol-3-yl)methylideneamino]benzamide
CID 24818537
3-chloro-N-[[4-[2-[2-(2,6-dichlorophenyl)ethylamino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 72514298
N-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]benzamide
CID 3879829
3-chloro-4-hydroxy-N-[[4-(3-phenylprop-1-enyl)naphthalen-1-yl]methylideneamino]benzamide
CID 72513914
N-[(E)-(1-benzylindol-3-yl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide
CID 45108977
N-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-3-hydroxybenzamide
CID 5035642
methyl 4-[[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]indol-1-yl]methyl]benzoate
CID 154682754
4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]naphthalene-1-carboxamide
CID 72513905
4-chloro-N-[(E)-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]benzamide
CID 21379735
3-chloro-4-hydroxy-N-[(E)-[1-[(2-methylphenyl)methyl]indol-4-yl]methylideneamino]benzamide
CID 172956866

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-hydroxy-N-[[1-[2-oxo-2-(2-phenylethylamino)ethyl]indol-3-yl]methylideneamino]benzamide?
The IUPAC name of 3-chloro-4-hydroxy-N-[[1-[2-oxo-2-(2-phenylethylamino)ethyl]indol-3-yl]methylideneamino]benzamide (CID 72513951) is 3-chloro-4-hydroxy-N-[[1-[2-oxo-2-(2-phenylethylamino)ethyl]indol-3-yl]methylideneamino]benzamide.
What is the SMILES notation for 3-chloro-4-hydroxy-N-[[1-[2-oxo-2-(2-phenylethylamino)ethyl]indol-3-yl]methylideneamino]benzamide?
The canonical SMILES for 3-chloro-4-hydroxy-N-[[1-[2-oxo-2-(2-phenylethylamino)ethyl]indol-3-yl]methylideneamino]benzamide is O=C(Cn1cc(C=NNC(=O)c2ccc(O)c(Cl)c2)c2ccccc21)NCCc1ccccc1.
What is the InChIKey of 3-chloro-4-hydroxy-N-[[1-[2-oxo-2-(2-phenylethylamino)ethyl]indol-3-yl]methylideneamino]benzamide?
The InChIKey is ZGJCEMHBPILENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN4O3/c27-22-14-19(10-11-24(22)32)26(34)30-29-15-20-16-31(23-9-5-4-8-21(20)23)17-25(33)28-13-12-18-6-2-1-3-7-18/h1-11,14-16,32H,12-13,17H2,(H,28,33)(H,30,34).
What are the key properties of 3-chloro-4-hydroxy-N-[[1-[2-oxo-2-(2-phenylethylamino)ethyl]indol-3-yl]methylideneamino]benzamide?
3-chloro-4-hydroxy-N-[[1-[2-oxo-2-(2-phenylethylamino)ethyl]indol-3-yl]methylideneamino]benzamide has a molecular weight of 474.95 g/mol, XLogP of 4.12, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-hydroxy-N-[[1-[2-oxo-2-(2-phenylethylamino)ethyl]indol-3-yl]methylideneamino]benzamide is sourced from PubChem (CID 72513951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).