3-chloro-4-hydroxy-N-[(E)-[1-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]indol-3-yl]methylideneamino]benzamide

C28H24ClN5O3 — CID 59092119

IUPAC3-chloro-4-hydroxy-N-[(E)-[1-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]indol-3-yl]methylideneamino]benzamide
SMILESO=C(Cn1cc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)c2ccccc21)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C28H24ClN5O3/c29-23-13-18(9-10-26(23)35)28(37)33-32-15-20-16-34(25-8-4-2-6-22(20)25)17-27(36)30-12-11-19-14-31-24-7-3-1-5-21(19)24/h1-10,13-16,31,35H,11-12,17H2,(H,30,36)(H,33,37)/b32-15+
InChIKeySNXMAIYWMXTYAH-VWJSQJICSA-N
MW513.99 g/mol
LogP4.60
Rot. Bonds8

About 3-chloro-4-hydroxy-N-[(E)-[1-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]indol-3-yl]methylideneamino]benzamide

3-chloro-4-hydroxy-N-[(E)-[1-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]indol-3-yl]methylideneamino]benzamide (PubChem CID 59092119) has the molecular formula C28H24ClN5O3 and a molecular weight of 513.99 g/mol. Its IUPAC name is 3-chloro-4-hydroxy-N-[(E)-[1-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]indol-3-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name3-chloro-4-hydroxy-N-[(E)-[1-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]indol-3-yl]methylideneamino]benzamide
PubChem CID59092119
Molecular FormulaC28H24ClN5O3
Molecular Weight513.99 g/mol
Exact Mass513.16
IUPAC Name3-chloro-4-hydroxy-N-[(E)-[1-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]indol-3-yl]methylideneamino]benzamide
SMILESO=C(Cn1cc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)c2ccccc21)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C28H24ClN5O3/c29-23-13-18(9-10-26(23)35)28(37)33-32-15-20-16-34(25-8-4-2-6-22(20)25)17-27(36)30-12-11-19-14-31-24-7-3-1-5-21(19)24/h1-10,13-16,31,35H,11-12,17H2,(H,30,36)(H,33,37)/b32-15+
InChIKeySNXMAIYWMXTYAH-VWJSQJICSA-N
XLogP4.60
TPSA111.51 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.99
LogP ≤ 54.60
H-Bond Donors ≤ 54
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-[[1-[2-oxo-2-(2-phenylethylamino)ethyl]indol-3-yl]methylideneamino]benzamide
CID 72513951
3-chloro-N-[[4-[2-[2-(2,6-dichlorophenyl)ethylamino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 72514298
3-chloro-N-[[4-[2-[2-(4-fluoroanilino)ethylamino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 72514117
3-chloro-4-hydroxy-N-[(E)-[1-[(2-methylphenyl)methyl]indol-4-yl]methylideneamino]benzamide
CID 172956866
N-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-3-hydroxybenzamide
CID 5035642
4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-N-[2-(4-fluorophenyl)ethyl]naphthalene-1-carboxamide
CID 72513793
3-chloro-N-[2-(1H-indol-3-yl)ethyl]benzamide
CID 787235
N-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]benzamide
CID 3879829
3-chloro-N-[(E)-[1-[2-(diethylamino)-2-oxoethyl]indol-4-yl]methylideneamino]-4-hydroxybenzamide
CID 10873618
3-chloro-4-hydroxy-N-[[4-[2-[3-(N-methylanilino)propylamino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]benzamide
CID 72513893
4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-N-[2-(2-ethoxyphenyl)ethyl]naphthalene-1-carboxamide
CID 59092582
1-N,4-N-bis[2-(1H-indol-3-yl)ethyl]benzene-1,4-dicarboxamide
CID 42988811

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-hydroxy-N-[(E)-[1-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]indol-3-yl]methylideneamino]benzamide?
The IUPAC name of 3-chloro-4-hydroxy-N-[(E)-[1-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]indol-3-yl]methylideneamino]benzamide (CID 59092119) is 3-chloro-4-hydroxy-N-[(E)-[1-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]indol-3-yl]methylideneamino]benzamide.
What is the SMILES notation for 3-chloro-4-hydroxy-N-[(E)-[1-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]indol-3-yl]methylideneamino]benzamide?
The canonical SMILES for 3-chloro-4-hydroxy-N-[(E)-[1-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]indol-3-yl]methylideneamino]benzamide is O=C(Cn1cc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)c2ccccc21)NCCc1c[nH]c2ccccc12.
What is the InChIKey of 3-chloro-4-hydroxy-N-[(E)-[1-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]indol-3-yl]methylideneamino]benzamide?
The InChIKey is SNXMAIYWMXTYAH-VWJSQJICSA-N. The full InChI is InChI=1S/C28H24ClN5O3/c29-23-13-18(9-10-26(23)35)28(37)33-32-15-20-16-34(25-8-4-2-6-22(20)25)17-27(36)30-12-11-19-14-31-24-7-3-1-5-21(19)24/h1-10,13-16,31,35H,11-12,17H2,(H,30,36)(H,33,37)/b32-15+.
What are the key properties of 3-chloro-4-hydroxy-N-[(E)-[1-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]indol-3-yl]methylideneamino]benzamide?
3-chloro-4-hydroxy-N-[(E)-[1-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]indol-3-yl]methylideneamino]benzamide has a molecular weight of 513.99 g/mol, XLogP of 4.60, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-hydroxy-N-[(E)-[1-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]indol-3-yl]methylideneamino]benzamide is sourced from PubChem (CID 59092119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).