N-[(Z)-(1-ethylindol-3-yl)methylideneamino]-4-[(4-oxo-3H-quinazolin-2-yl)amino]benzamide

C26H22N6O2 — CID 136781507

IUPACN-[(Z)-(1-ethylindol-3-yl)methylideneamino]-4-[(4-oxo-3H-quinazolin-2-yl)amino]benzamide
SMILESCCn1cc(/C=N\NC(=O)c2ccc(Nc3nc4ccccc4c(=O)[nH]3)cc2)c2ccccc21
InChIInChI=1S/C26H22N6O2/c1-2-32-16-18(20-7-4-6-10-23(20)32)15-27-31-24(33)17-11-13-19(14-12-17)28-26-29-22-9-5-3-8-21(22)25(34)30-26/h3-16H,2H2,1H3,(H,31,33)(H2,28,29,30,34)/b27-15-
InChIKeyDPBUYCVLVKIJOM-DICXZTSXSA-N
MW450.50 g/mol
LogP4.41
Rot. Bonds6

About N-[(Z)-(1-ethylindol-3-yl)methylideneamino]-4-[(4-oxo-3H-quinazolin-2-yl)amino]benzamide

N-[(Z)-(1-ethylindol-3-yl)methylideneamino]-4-[(4-oxo-3H-quinazolin-2-yl)amino]benzamide (PubChem CID 136781507) has the molecular formula C26H22N6O2 and a molecular weight of 450.50 g/mol. Its IUPAC name is N-[(Z)-(1-ethylindol-3-yl)methylideneamino]-4-[(4-oxo-3H-quinazolin-2-yl)amino]benzamide.

Molecular Properties

Compound NameN-[(Z)-(1-ethylindol-3-yl)methylideneamino]-4-[(4-oxo-3H-quinazolin-2-yl)amino]benzamide
PubChem CID136781507
Molecular FormulaC26H22N6O2
Molecular Weight450.50 g/mol
Exact Mass450.18
IUPAC NameN-[(Z)-(1-ethylindol-3-yl)methylideneamino]-4-[(4-oxo-3H-quinazolin-2-yl)amino]benzamide
SMILESCCn1cc(/C=N\NC(=O)c2ccc(Nc3nc4ccccc4c(=O)[nH]3)cc2)c2ccccc21
InChIInChI=1S/C26H22N6O2/c1-2-32-16-18(20-7-4-6-10-23(20)32)15-27-31-24(33)17-11-13-19(14-12-17)28-26-29-22-9-5-3-8-21(22)25(34)30-26/h3-16H,2H2,1H3,(H,31,33)(H2,28,29,30,34)/b27-15-
InChIKeyDPBUYCVLVKIJOM-DICXZTSXSA-N
XLogP4.41
TPSA104.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

N-[(Z)-(2-chlorophenyl)methylideneamino]-4-[(4-oxo-3H-quinazolin-2-yl)amino]benzamide
CID 136781512
N-[(Z)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-4-[(4-oxo-3H-quinazolin-2-yl)amino]benzamide
CID 136781481
N-[(Z)-(4-methylphenyl)methylideneamino]-4-[(4-oxo-3H-quinazolin-2-yl)amino]benzamide
CID 136781521
N-[(Z)-[2-(2-methylpropoxy)phenyl]methylideneamino]-4-[(4-oxo-3H-quinazolin-2-yl)amino]benzamide
CID 136781488
N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4-[(4-oxo-3H-quinazolin-2-yl)amino]benzamide
CID 136781471
N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-4-[(4-oxo-3H-quinazolin-2-yl)amino]benzamide
CID 136781494
3-acetamido-N-[(1-ethylindol-3-yl)methylideneamino]benzamide
CID 967738
[(Z)-(1-ethylindol-3-yl)methylideneamino]urea
CID 71670103
N-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]benzamide
CID 3879829
2-amino-N-[(Z)-(1-ethylindol-3-yl)methylideneamino]benzamide
CID 110512121
2-[(E)-2-(1-ethylindol-3-yl)ethenyl]-3H-quinazolin-4-one
CID 135584613
N-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-4-methylbenzamide
CID 3999829

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(1-ethylindol-3-yl)methylideneamino]-4-[(4-oxo-3H-quinazolin-2-yl)amino]benzamide?
The IUPAC name of N-[(Z)-(1-ethylindol-3-yl)methylideneamino]-4-[(4-oxo-3H-quinazolin-2-yl)amino]benzamide (CID 136781507) is N-[(Z)-(1-ethylindol-3-yl)methylideneamino]-4-[(4-oxo-3H-quinazolin-2-yl)amino]benzamide.
What is the SMILES notation for N-[(Z)-(1-ethylindol-3-yl)methylideneamino]-4-[(4-oxo-3H-quinazolin-2-yl)amino]benzamide?
The canonical SMILES for N-[(Z)-(1-ethylindol-3-yl)methylideneamino]-4-[(4-oxo-3H-quinazolin-2-yl)amino]benzamide is CCn1cc(/C=N\NC(=O)c2ccc(Nc3nc4ccccc4c(=O)[nH]3)cc2)c2ccccc21.
What is the InChIKey of N-[(Z)-(1-ethylindol-3-yl)methylideneamino]-4-[(4-oxo-3H-quinazolin-2-yl)amino]benzamide?
The InChIKey is DPBUYCVLVKIJOM-DICXZTSXSA-N. The full InChI is InChI=1S/C26H22N6O2/c1-2-32-16-18(20-7-4-6-10-23(20)32)15-27-31-24(33)17-11-13-19(14-12-17)28-26-29-22-9-5-3-8-21(22)25(34)30-26/h3-16H,2H2,1H3,(H,31,33)(H2,28,29,30,34)/b27-15-.
What are the key properties of N-[(Z)-(1-ethylindol-3-yl)methylideneamino]-4-[(4-oxo-3H-quinazolin-2-yl)amino]benzamide?
N-[(Z)-(1-ethylindol-3-yl)methylideneamino]-4-[(4-oxo-3H-quinazolin-2-yl)amino]benzamide has a molecular weight of 450.50 g/mol, XLogP of 4.41, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(1-ethylindol-3-yl)methylideneamino]-4-[(4-oxo-3H-quinazolin-2-yl)amino]benzamide is sourced from PubChem (CID 136781507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).