2-amino-1'-pentylspiro[1H-[1,3,5]triazino[1,2-a]benzimidazole-4,3'-indole]-2'-one

C21H22N6O — CID 135762324

IUPAC2-amino-1'-pentylspiro[1H-[1,3,5]triazino[1,2-a]benzimidazole-4,3'-indole]-2'-one
SMILESCCCCCN1C(=O)C2(N=C(N)Nc3nc4ccccc4n32)c2ccccc21
InChIInChI=1S/C21H22N6O/c1-2-3-8-13-26-16-11-6-4-9-14(16)21(18(26)28)25-19(22)24-20-23-15-10-5-7-12-17(15)27(20)21/h4-7,9-12H,2-3,8,13H2,1H3,(H3,22,23,24,25)
InChIKeySCXNXYHCIGPMSQ-UHFFFAOYSA-N
MW374.45 g/mol
LogP3.01
Rot. Bonds4

About 2-amino-1'-pentylspiro[1H-[1,3,5]triazino[1,2-a]benzimidazole-4,3'-indole]-2'-one

2-amino-1'-pentylspiro[1H-[1,3,5]triazino[1,2-a]benzimidazole-4,3'-indole]-2'-one (PubChem CID 135762324) has the molecular formula C21H22N6O and a molecular weight of 374.45 g/mol. Its IUPAC name is 2-amino-1'-pentylspiro[1H-[1,3,5]triazino[1,2-a]benzimidazole-4,3'-indole]-2'-one.

Molecular Properties

Compound Name2-amino-1'-pentylspiro[1H-[1,3,5]triazino[1,2-a]benzimidazole-4,3'-indole]-2'-one
PubChem CID135762324
Molecular FormulaC21H22N6O
Molecular Weight374.45 g/mol
Exact Mass374.19
IUPAC Name2-amino-1'-pentylspiro[1H-[1,3,5]triazino[1,2-a]benzimidazole-4,3'-indole]-2'-one
SMILESCCCCCN1C(=O)C2(N=C(N)Nc3nc4ccccc4n32)c2ccccc21
InChIInChI=1S/C21H22N6O/c1-2-3-8-13-26-16-11-6-4-9-14(16)21(18(26)28)25-19(22)24-20-23-15-10-5-7-12-17(15)27(20)21/h4-7,9-12H,2-3,8,13H2,1H3,(H3,22,23,24,25)
InChIKeySCXNXYHCIGPMSQ-UHFFFAOYSA-N
XLogP3.01
TPSA88.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-amino-1'-ethyl-5'-methylspiro[1H-[1,3,5]triazino[1,2-a]benzimidazole-4,3'-indole]-2'-one
CID 135616501
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
1-butyl-3-hydroxy-3-(2-oxopropyl)indol-2-one
CID 18888241
3-hydroxy-3-(5-hydroxy-2-methyl-1,3-benzothiazol-6-yl)-1-pentylindol-2-one
CID 58872510
1'-dodecylspiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 18889643
(3S)-1-hexyl-3-hydroxy-3-[(2S)-2-hydroxypropyl]indol-2-one
CID 9177416
spiro[1H-[1,3,5]triazino[1,2-a]benzimidazole-4,1'-cycloheptane]-2-amine
CID 3425625
(1-pentylbenzimidazol-2-yl)hydrazine
CID 4136867
ethyl (3S,4S)-4-(3-methylthiophen-2-yl)-2-oxo-1-pentyl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29160269
ethyl (3R,4S)-4-(3-methylthiophen-2-yl)-2-oxo-1-pentyl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29160272
(2R)-1'-pentylspiro[3H-1,3-benzoxazine-2,3'-indole]-2',4-dione
CID 41452929
3'-methylidene-1-[8-(4'-methylidene-2,5'-dioxospiro[indole-3,2'-pyrrolidine]-1-yl)octyl]spiro[indole-3,5'-pyrrolidine]-2,2'-dione
CID 162697024

Frequently Asked Questions

What is the IUPAC name of 2-amino-1'-pentylspiro[1H-[1,3,5]triazino[1,2-a]benzimidazole-4,3'-indole]-2'-one?
The IUPAC name of 2-amino-1'-pentylspiro[1H-[1,3,5]triazino[1,2-a]benzimidazole-4,3'-indole]-2'-one (CID 135762324) is 2-amino-1'-pentylspiro[1H-[1,3,5]triazino[1,2-a]benzimidazole-4,3'-indole]-2'-one.
What is the SMILES notation for 2-amino-1'-pentylspiro[1H-[1,3,5]triazino[1,2-a]benzimidazole-4,3'-indole]-2'-one?
The canonical SMILES for 2-amino-1'-pentylspiro[1H-[1,3,5]triazino[1,2-a]benzimidazole-4,3'-indole]-2'-one is CCCCCN1C(=O)C2(N=C(N)Nc3nc4ccccc4n32)c2ccccc21.
What is the InChIKey of 2-amino-1'-pentylspiro[1H-[1,3,5]triazino[1,2-a]benzimidazole-4,3'-indole]-2'-one?
The InChIKey is SCXNXYHCIGPMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O/c1-2-3-8-13-26-16-11-6-4-9-14(16)21(18(26)28)25-19(22)24-20-23-15-10-5-7-12-17(15)27(20)21/h4-7,9-12H,2-3,8,13H2,1H3,(H3,22,23,24,25).
What are the key properties of 2-amino-1'-pentylspiro[1H-[1,3,5]triazino[1,2-a]benzimidazole-4,3'-indole]-2'-one?
2-amino-1'-pentylspiro[1H-[1,3,5]triazino[1,2-a]benzimidazole-4,3'-indole]-2'-one has a molecular weight of 374.45 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1'-pentylspiro[1H-[1,3,5]triazino[1,2-a]benzimidazole-4,3'-indole]-2'-one is sourced from PubChem (CID 135762324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).