N-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-2-[(2-fluorobenzoyl)amino]benzamide

C25H20FN5O3 — CID 3251121

IUPACN-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-2-[(2-fluorobenzoyl)amino]benzamide
SMILESNC(=O)Cn1cc(C=NNC(=O)c2ccccc2NC(=O)c2ccccc2F)c2ccccc21
InChIInChI=1S/C25H20FN5O3/c26-20-10-4-1-8-18(20)24(33)29-21-11-5-2-9-19(21)25(34)30-28-13-16-14-31(15-23(27)32)22-12-6-3-7-17(16)22/h1-14H,15H2,(H2,27,32)(H,29,33)(H,30,34)
InChIKeyWTZBUCIEAXRUTO-UHFFFAOYSA-N
MW457.47 g/mol
LogP3.28
Rot. Bonds7

About N-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-2-[(2-fluorobenzoyl)amino]benzamide

N-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-2-[(2-fluorobenzoyl)amino]benzamide (PubChem CID 3251121) has the molecular formula C25H20FN5O3 and a molecular weight of 457.47 g/mol. Its IUPAC name is N-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-2-[(2-fluorobenzoyl)amino]benzamide.

Molecular Properties

Compound NameN-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-2-[(2-fluorobenzoyl)amino]benzamide
PubChem CID3251121
Molecular FormulaC25H20FN5O3
Molecular Weight457.47 g/mol
Exact Mass457.16
IUPAC NameN-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-2-[(2-fluorobenzoyl)amino]benzamide
SMILESNC(=O)Cn1cc(C=NNC(=O)c2ccccc2NC(=O)c2ccccc2F)c2ccccc21
InChIInChI=1S/C25H20FN5O3/c26-20-10-4-1-8-18(20)24(33)29-21-11-5-2-9-19(21)25(34)30-28-13-16-14-31(15-23(27)32)22-12-6-3-7-17(16)22/h1-14H,15H2,(H2,27,32)(H,29,33)(H,30,34)
InChIKeyWTZBUCIEAXRUTO-UHFFFAOYSA-N
XLogP3.28
TPSA118.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.47
LogP ≤ 53.28
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

N-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]benzamide
CID 3879829
N-[(Z)-[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-2-methylfuran-3-carboxamide
CID 6372429
N-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-3-hydroxybenzamide
CID 5035642
N-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-4-methylbenzamide
CID 3999829
N-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide
CID 3919047
2-amino-N-[(Z)-(1-ethylindol-3-yl)methylideneamino]benzamide
CID 110512121
2-[(2-fluorobenzoyl)amino]-N-[(E)-(3-fluorophenyl)methylideneamino]benzamide
CID 23107914
N-[(E)-[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]-2-methylbenzamide
CID 19060958
N-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-2-(2-methoxyanilino)propanamide
CID 71947279
N-[(Z)-(2,6-dichlorophenyl)methylideneamino]-2-[(2-fluorobenzoyl)amino]benzamide
CID 94831737
4-amino-N-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]benzamide
CID 24818544
N-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 3389420

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-2-[(2-fluorobenzoyl)amino]benzamide?
The IUPAC name of N-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-2-[(2-fluorobenzoyl)amino]benzamide (CID 3251121) is N-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-2-[(2-fluorobenzoyl)amino]benzamide.
What is the SMILES notation for N-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-2-[(2-fluorobenzoyl)amino]benzamide?
The canonical SMILES for N-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-2-[(2-fluorobenzoyl)amino]benzamide is NC(=O)Cn1cc(C=NNC(=O)c2ccccc2NC(=O)c2ccccc2F)c2ccccc21.
What is the InChIKey of N-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-2-[(2-fluorobenzoyl)amino]benzamide?
The InChIKey is WTZBUCIEAXRUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN5O3/c26-20-10-4-1-8-18(20)24(33)29-21-11-5-2-9-19(21)25(34)30-28-13-16-14-31(15-23(27)32)22-12-6-3-7-17(16)22/h1-14H,15H2,(H2,27,32)(H,29,33)(H,30,34).
What are the key properties of N-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-2-[(2-fluorobenzoyl)amino]benzamide?
N-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-2-[(2-fluorobenzoyl)amino]benzamide has a molecular weight of 457.47 g/mol, XLogP of 3.28, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-2-[(2-fluorobenzoyl)amino]benzamide is sourced from PubChem (CID 3251121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).