N-[1'-ethyl-1-(2-methylpropanoyl)-2'-oxospiro[[1,3,5]triazino[1,2-a]benzimidazole-4,3'-indole]-2-yl]-2-methylpropanamide

C26H28N6O3 — CID 17121819

IUPACN-[1'-ethyl-1-(2-methylpropanoyl)-2'-oxospiro[[1,3,5]triazino[1,2-a]benzimidazole-4,3'-indole]-2-yl]-2-methylpropanamide
SMILESCCN1C(=O)C2(N=C(NC(=O)C(C)C)N(C(=O)C(C)C)c3nc4ccccc4n32)c2ccccc21
InChIInChI=1S/C26H28N6O3/c1-6-30-19-13-9-7-11-17(19)26(23(30)35)29-24(28-21(33)15(2)3)31(22(34)16(4)5)25-27-18-12-8-10-14-20(18)32(25)26/h7-16H,6H2,1-5H3,(H,28,29,33)
InChIKeyBHESUYLKCMAWES-UHFFFAOYSA-N
MW472.55 g/mol
LogP3.23
Rot. Bonds3

About N-[1'-ethyl-1-(2-methylpropanoyl)-2'-oxospiro[[1,3,5]triazino[1,2-a]benzimidazole-4,3'-indole]-2-yl]-2-methylpropanamide

N-[1'-ethyl-1-(2-methylpropanoyl)-2'-oxospiro[[1,3,5]triazino[1,2-a]benzimidazole-4,3'-indole]-2-yl]-2-methylpropanamide (PubChem CID 17121819) has the molecular formula C26H28N6O3 and a molecular weight of 472.55 g/mol. Its IUPAC name is N-[1'-ethyl-1-(2-methylpropanoyl)-2'-oxospiro[[1,3,5]triazino[1,2-a]benzimidazole-4,3'-indole]-2-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[1'-ethyl-1-(2-methylpropanoyl)-2'-oxospiro[[1,3,5]triazino[1,2-a]benzimidazole-4,3'-indole]-2-yl]-2-methylpropanamide
PubChem CID17121819
Molecular FormulaC26H28N6O3
Molecular Weight472.55 g/mol
Exact Mass472.22
IUPAC NameN-[1'-ethyl-1-(2-methylpropanoyl)-2'-oxospiro[[1,3,5]triazino[1,2-a]benzimidazole-4,3'-indole]-2-yl]-2-methylpropanamide
SMILESCCN1C(=O)C2(N=C(NC(=O)C(C)C)N(C(=O)C(C)C)c3nc4ccccc4n32)c2ccccc21
InChIInChI=1S/C26H28N6O3/c1-6-30-19-13-9-7-11-17(19)26(23(30)35)29-24(28-21(33)15(2)3)31(22(34)16(4)5)25-27-18-12-8-10-14-20(18)32(25)26/h7-16H,6H2,1-5H3,(H,28,29,33)
InChIKeyBHESUYLKCMAWES-UHFFFAOYSA-N
XLogP3.23
TPSA99.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-1'-pentylspiro[1H-[1,3,5]triazino[1,2-a]benzimidazole-4,3'-indole]-2'-one
CID 135762324
1-ethyl-3-hydroxy-3-(2-oxo-2-pyridin-4-ylethyl)indol-2-one
CID 4271426
(3S)-3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-oxoethyl]-1-ethyl-3-hydroxyindol-2-one
CID 957820
2-methyl-N-[2-[(1-methylbenzimidazol-2-yl)methylamino]ethyl]propanamide
CID 62997725
ethyl (3R,4S)-1-(3-methylbutyl)-2-oxo-4-phenyl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 40989790
5'-bromo-1'-ethylspiro[5H-benzimidazolo[1,2-c]quinazoline-6,3'-indole]-2'-one
CID 3578642
ethyl (3S,4S)-4-(4-fluorophenyl)-1-(3-methylbutyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29160800
ethyl (3S,4R)-4-(4-fluorophenyl)-1-(3-methylbutyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29160804
(3S)-1-ethyl-3-hydroxy-3-(2-oxo-2-pyridin-3-ylethyl)indol-2-one
CID 957775
(3S)-3-[2-(4-bromophenyl)-2-oxoethyl]-1-ethyl-3-hydroxyindol-2-one
CID 1330472
(3R)-1-ethyl-3-hydroxy-3-[2-oxo-2-(4-phenylphenyl)ethyl]indol-2-one
CID 1162510
N-[3-(1-ethylbenzimidazol-2-yl)propyl]-2-methylpropanamide
CID 4754827

Frequently Asked Questions

What is the IUPAC name of N-[1'-ethyl-1-(2-methylpropanoyl)-2'-oxospiro[[1,3,5]triazino[1,2-a]benzimidazole-4,3'-indole]-2-yl]-2-methylpropanamide?
The IUPAC name of N-[1'-ethyl-1-(2-methylpropanoyl)-2'-oxospiro[[1,3,5]triazino[1,2-a]benzimidazole-4,3'-indole]-2-yl]-2-methylpropanamide (CID 17121819) is N-[1'-ethyl-1-(2-methylpropanoyl)-2'-oxospiro[[1,3,5]triazino[1,2-a]benzimidazole-4,3'-indole]-2-yl]-2-methylpropanamide.
What is the SMILES notation for N-[1'-ethyl-1-(2-methylpropanoyl)-2'-oxospiro[[1,3,5]triazino[1,2-a]benzimidazole-4,3'-indole]-2-yl]-2-methylpropanamide?
The canonical SMILES for N-[1'-ethyl-1-(2-methylpropanoyl)-2'-oxospiro[[1,3,5]triazino[1,2-a]benzimidazole-4,3'-indole]-2-yl]-2-methylpropanamide is CCN1C(=O)C2(N=C(NC(=O)C(C)C)N(C(=O)C(C)C)c3nc4ccccc4n32)c2ccccc21.
What is the InChIKey of N-[1'-ethyl-1-(2-methylpropanoyl)-2'-oxospiro[[1,3,5]triazino[1,2-a]benzimidazole-4,3'-indole]-2-yl]-2-methylpropanamide?
The InChIKey is BHESUYLKCMAWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O3/c1-6-30-19-13-9-7-11-17(19)26(23(30)35)29-24(28-21(33)15(2)3)31(22(34)16(4)5)25-27-18-12-8-10-14-20(18)32(25)26/h7-16H,6H2,1-5H3,(H,28,29,33).
What are the key properties of N-[1'-ethyl-1-(2-methylpropanoyl)-2'-oxospiro[[1,3,5]triazino[1,2-a]benzimidazole-4,3'-indole]-2-yl]-2-methylpropanamide?
N-[1'-ethyl-1-(2-methylpropanoyl)-2'-oxospiro[[1,3,5]triazino[1,2-a]benzimidazole-4,3'-indole]-2-yl]-2-methylpropanamide has a molecular weight of 472.55 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1'-ethyl-1-(2-methylpropanoyl)-2'-oxospiro[[1,3,5]triazino[1,2-a]benzimidazole-4,3'-indole]-2-yl]-2-methylpropanamide is sourced from PubChem (CID 17121819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).