N-[(E)-(4-acetylphenyl)methylideneamino]-9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxamide

C28H20Cl2N4O2 — CID 22888326

IUPACN-[(E)-(4-acetylphenyl)methylideneamino]-9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxamide
SMILESCC(=O)c1ccc(/C=N/NC(=O)c2cc3c4ccccc4n(Cc4cc(Cl)ccc4Cl)c3cn2)cc1
InChIInChI=1S/C28H20Cl2N4O2/c1-17(35)19-8-6-18(7-9-19)14-32-33-28(36)25-13-23-22-4-2-3-5-26(22)34(27(23)15-31-25)16-20-12-21(29)10-11-24(20)30/h2-15H,16H2,1H3,(H,33,36)/b32-14+
InChIKeyHQAGALQCTVJFPR-HIWRWHBISA-N
MW515.40 g/mol
LogP6.51
Rot. Bonds6

About N-[(E)-(4-acetylphenyl)methylideneamino]-9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxamide

N-[(E)-(4-acetylphenyl)methylideneamino]-9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxamide (PubChem CID 22888326) has the molecular formula C28H20Cl2N4O2 and a molecular weight of 515.40 g/mol. Its IUPAC name is N-[(E)-(4-acetylphenyl)methylideneamino]-9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-(4-acetylphenyl)methylideneamino]-9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxamide
PubChem CID22888326
Molecular FormulaC28H20Cl2N4O2
Molecular Weight515.40 g/mol
Exact Mass514.10
IUPAC NameN-[(E)-(4-acetylphenyl)methylideneamino]-9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxamide
SMILESCC(=O)c1ccc(/C=N/NC(=O)c2cc3c4ccccc4n(Cc4cc(Cl)ccc4Cl)c3cn2)cc1
InChIInChI=1S/C28H20Cl2N4O2/c1-17(35)19-8-6-18(7-9-19)14-32-33-28(36)25-13-23-22-4-2-3-5-26(22)34(27(23)15-31-25)16-20-12-21(29)10-11-24(20)30/h2-15H,16H2,1H3,(H,33,36)/b32-14+
InChIKeyHQAGALQCTVJFPR-HIWRWHBISA-N
XLogP6.51
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.40
LogP ≤ 56.51
H-Bond Donors ≤ 51
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

4-[(E)-N-[[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carbonyl]amino]-C-methylcarbonimidoyl]benzoic acid
CID 59915981
(Z)-1-[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]-N-methoxymethanimine
CID 90927957
4-chloro-N-[(9-ethylcarbazol-3-yl)methylideneamino]benzamide
CID 4508320
tert-butyl 3-[[(E)-[4-(hydroxycarbamoyl)phenyl]methylideneamino]carbamoyl]pyrido[3,4-b]indole-9-carboxylate
CID 78427442
N-[(E)-benzylideneamino]-4-(carbazol-9-ylmethyl)benzamide
CID 177459672
4-chloro-N-[(Z)-[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]benzamide
CID 126376160
1-benzyl-N-[(E)-(4-chlorophenyl)methylideneamino]-2,3-dimethylindole-5-carboxamide
CID 6875064
N-[(9-ethylcarbazol-3-yl)methylideneamino]-4-iodobenzamide
CID 78110173
N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]-4-iodobenzamide
CID 71554995
N-[(9-ethylcarbazol-3-yl)methylideneamino]-4-(propanoylamino)benzamide
CID 1010292
1-[(4-chlorophenyl)methyl]-N-[(E)-(4-chlorophenyl)methylideneamino]indole-3-carboxamide
CID 156653432
N-[(Z)-[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-4-ethoxybenzamide
CID 29148711

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-acetylphenyl)methylideneamino]-9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxamide?
The IUPAC name of N-[(E)-(4-acetylphenyl)methylideneamino]-9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxamide (CID 22888326) is N-[(E)-(4-acetylphenyl)methylideneamino]-9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxamide.
What is the SMILES notation for N-[(E)-(4-acetylphenyl)methylideneamino]-9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxamide?
The canonical SMILES for N-[(E)-(4-acetylphenyl)methylideneamino]-9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxamide is CC(=O)c1ccc(/C=N/NC(=O)c2cc3c4ccccc4n(Cc4cc(Cl)ccc4Cl)c3cn2)cc1.
What is the InChIKey of N-[(E)-(4-acetylphenyl)methylideneamino]-9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxamide?
The InChIKey is HQAGALQCTVJFPR-HIWRWHBISA-N. The full InChI is InChI=1S/C28H20Cl2N4O2/c1-17(35)19-8-6-18(7-9-19)14-32-33-28(36)25-13-23-22-4-2-3-5-26(22)34(27(23)15-31-25)16-20-12-21(29)10-11-24(20)30/h2-15H,16H2,1H3,(H,33,36)/b32-14+.
What are the key properties of N-[(E)-(4-acetylphenyl)methylideneamino]-9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxamide?
N-[(E)-(4-acetylphenyl)methylideneamino]-9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxamide has a molecular weight of 515.40 g/mol, XLogP of 6.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-acetylphenyl)methylideneamino]-9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxamide is sourced from PubChem (CID 22888326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).