3-chloro-N-[(E)-[1-[2-(diethylamino)-2-oxoethyl]indol-4-yl]methylideneamino]-4-hydroxybenzamide

C22H23ClN4O3 — CID 10873618

IUPAC3-chloro-N-[(E)-[1-[2-(diethylamino)-2-oxoethyl]indol-4-yl]methylideneamino]-4-hydroxybenzamide
SMILESCCN(CC)C(=O)Cn1ccc2c(/C=N/NC(=O)c3ccc(O)c(Cl)c3)cccc21
InChIInChI=1S/C22H23ClN4O3/c1-3-26(4-2)21(29)14-27-11-10-17-16(6-5-7-19(17)27)13-24-25-22(30)15-8-9-20(28)18(23)12-15/h5-13,28H,3-4,14H2,1-2H3,(H,25,30)/b24-13+
InChIKeySDWCCUHKTHMBKN-ZMOGYAJESA-N
MW426.90 g/mol
LogP3.63
Rot. Bonds7

About 3-chloro-N-[(E)-[1-[2-(diethylamino)-2-oxoethyl]indol-4-yl]methylideneamino]-4-hydroxybenzamide

3-chloro-N-[(E)-[1-[2-(diethylamino)-2-oxoethyl]indol-4-yl]methylideneamino]-4-hydroxybenzamide (PubChem CID 10873618) has the molecular formula C22H23ClN4O3 and a molecular weight of 426.90 g/mol. Its IUPAC name is 3-chloro-N-[(E)-[1-[2-(diethylamino)-2-oxoethyl]indol-4-yl]methylideneamino]-4-hydroxybenzamide.

Molecular Properties

Compound Name3-chloro-N-[(E)-[1-[2-(diethylamino)-2-oxoethyl]indol-4-yl]methylideneamino]-4-hydroxybenzamide
PubChem CID10873618
Molecular FormulaC22H23ClN4O3
Molecular Weight426.90 g/mol
Exact Mass426.15
IUPAC Name3-chloro-N-[(E)-[1-[2-(diethylamino)-2-oxoethyl]indol-4-yl]methylideneamino]-4-hydroxybenzamide
SMILESCCN(CC)C(=O)Cn1ccc2c(/C=N/NC(=O)c3ccc(O)c(Cl)c3)cccc21
InChIInChI=1S/C22H23ClN4O3/c1-3-26(4-2)21(29)14-27-11-10-17-16(6-5-7-19(17)27)13-24-25-22(30)15-8-9-20(28)18(23)12-15/h5-13,28H,3-4,14H2,1-2H3,(H,25,30)/b24-13+
InChIKeySDWCCUHKTHMBKN-ZMOGYAJESA-N
XLogP3.63
TPSA86.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.90
LogP ≤ 53.63
H-Bond Donors ≤ 52
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

methyl 4-[[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]indol-1-yl]methyl]benzoate
CID 154682754
3-chloro-4-hydroxy-N-[(E)-[1-[(2-methylphenyl)methyl]indol-4-yl]methylideneamino]benzamide
CID 172956866
3-chloro-N-[(E)-[1-[(4-cyanophenyl)methyl]indol-4-yl]methylideneamino]-4-hydroxybenzamide
CID 154682763
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-chloro-4-hydroxy-N-[[1-(1-phenylethyl)indol-4-yl]methylideneamino]benzamide
CID 72514536
3-chloro-N-[[4-[3-(diethylamino)-3-oxoprop-1-enyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 72514360
3-amino-4-hydroxy-N-[(E)-[1-[(2,3,5,6-tetramethylphenyl)methyl]indol-4-yl]methylideneamino]benzamide
CID 87096465
3-chloro-N-[[4-[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 72513815
3-amino-4-hydroxy-N-[(E)-[1-(naphthalen-1-ylmethyl)indol-4-yl]methylideneamino]benzamide
CID 87419048
3-chloro-4-hydroxy-N-[[1-[2-oxo-2-(2-phenylethylamino)ethyl]indol-3-yl]methylideneamino]benzamide
CID 72513951
3-chloro-4-hydroxy-N-[[5-(pyrrolidin-1-ylmethyl)naphthalen-1-yl]methylideneamino]benzamide
CID 72514526

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(E)-[1-[2-(diethylamino)-2-oxoethyl]indol-4-yl]methylideneamino]-4-hydroxybenzamide?
The IUPAC name of 3-chloro-N-[(E)-[1-[2-(diethylamino)-2-oxoethyl]indol-4-yl]methylideneamino]-4-hydroxybenzamide (CID 10873618) is 3-chloro-N-[(E)-[1-[2-(diethylamino)-2-oxoethyl]indol-4-yl]methylideneamino]-4-hydroxybenzamide.
What is the SMILES notation for 3-chloro-N-[(E)-[1-[2-(diethylamino)-2-oxoethyl]indol-4-yl]methylideneamino]-4-hydroxybenzamide?
The canonical SMILES for 3-chloro-N-[(E)-[1-[2-(diethylamino)-2-oxoethyl]indol-4-yl]methylideneamino]-4-hydroxybenzamide is CCN(CC)C(=O)Cn1ccc2c(/C=N/NC(=O)c3ccc(O)c(Cl)c3)cccc21.
What is the InChIKey of 3-chloro-N-[(E)-[1-[2-(diethylamino)-2-oxoethyl]indol-4-yl]methylideneamino]-4-hydroxybenzamide?
The InChIKey is SDWCCUHKTHMBKN-ZMOGYAJESA-N. The full InChI is InChI=1S/C22H23ClN4O3/c1-3-26(4-2)21(29)14-27-11-10-17-16(6-5-7-19(17)27)13-24-25-22(30)15-8-9-20(28)18(23)12-15/h5-13,28H,3-4,14H2,1-2H3,(H,25,30)/b24-13+.
What are the key properties of 3-chloro-N-[(E)-[1-[2-(diethylamino)-2-oxoethyl]indol-4-yl]methylideneamino]-4-hydroxybenzamide?
3-chloro-N-[(E)-[1-[2-(diethylamino)-2-oxoethyl]indol-4-yl]methylideneamino]-4-hydroxybenzamide has a molecular weight of 426.90 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(E)-[1-[2-(diethylamino)-2-oxoethyl]indol-4-yl]methylideneamino]-4-hydroxybenzamide is sourced from PubChem (CID 10873618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).