2-[2,5-dimethyl-3-[[3-[(2,4,6-trimethylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]methyl]phenyl]benzotriazole

C31H28N6 — CID 154931940

IUPAC2-[2,5-dimethyl-3-[[3-[(2,4,6-trimethylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]methyl]phenyl]benzotriazole
SMILESC=C1NC(=C)C(=Cc2cn(Cc3cc(C)cc(-n4nc5ccccc5n4)c3C)c3ccccc23)C(=C)N1
InChIInChI=1S/C31H28N6/c1-19-14-24(20(2)31(15-19)37-34-28-11-7-8-12-29(28)35-37)17-36-18-25(26-10-6-9-13-30(26)36)16-27-21(3)32-23(5)33-22(27)4/h6-16,18,32-33H,3-5,17H2,1-2H3
InChIKeyOEGVEYJDTCEKQC-UHFFFAOYSA-N
MW484.61 g/mol
LogP6.12
Rot. Bonds4

About 2-[2,5-dimethyl-3-[[3-[(2,4,6-trimethylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]methyl]phenyl]benzotriazole

2-[2,5-dimethyl-3-[[3-[(2,4,6-trimethylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]methyl]phenyl]benzotriazole (PubChem CID 154931940) has the molecular formula C31H28N6 and a molecular weight of 484.61 g/mol. Its IUPAC name is 2-[2,5-dimethyl-3-[[3-[(2,4,6-trimethylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]methyl]phenyl]benzotriazole.

Molecular Properties

Compound Name2-[2,5-dimethyl-3-[[3-[(2,4,6-trimethylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]methyl]phenyl]benzotriazole
PubChem CID154931940
Molecular FormulaC31H28N6
Molecular Weight484.61 g/mol
Exact Mass484.24
IUPAC Name2-[2,5-dimethyl-3-[[3-[(2,4,6-trimethylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]methyl]phenyl]benzotriazole
SMILESC=C1NC(=C)C(=Cc2cn(Cc3cc(C)cc(-n4nc5ccccc5n4)c3C)c3ccccc23)C(=C)N1
InChIInChI=1S/C31H28N6/c1-19-14-24(20(2)31(15-19)37-34-28-11-7-8-12-29(28)35-37)17-36-18-25(26-10-6-9-13-30(26)36)16-27-21(3)32-23(5)33-22(27)4/h6-16,18,32-33H,3-5,17H2,1-2H3
InChIKeyOEGVEYJDTCEKQC-UHFFFAOYSA-N
XLogP6.12
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.61
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]indole-3-carbaldehyde
CID 152961018
1-[(4-fluoro-2-methylphenyl)methyl]indole-3-carbaldehyde
CID 114346607
(5E)-1-(2-methylphenyl)-5-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 21377792
(5E)-1-(2,3-dimethylphenyl)-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126133650
(4E)-4-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 50872754
(5E)-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-1-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126238405
(5E)-1-(3-chloro-2-methylphenyl)-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126072838
1-(2-methylphenyl)-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 2924855
(5E)-1-(2-methylphenyl)-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1329950
(5E)-1-(3-chloro-2-methylphenyl)-5-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126108199
1-[(4-chloro-2-fluorophenyl)methyl]indole-3-carbaldehyde
CID 114851412
1-benzyl-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1329245

Frequently Asked Questions

What is the IUPAC name of 2-[2,5-dimethyl-3-[[3-[(2,4,6-trimethylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]methyl]phenyl]benzotriazole?
The IUPAC name of 2-[2,5-dimethyl-3-[[3-[(2,4,6-trimethylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]methyl]phenyl]benzotriazole (CID 154931940) is 2-[2,5-dimethyl-3-[[3-[(2,4,6-trimethylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]methyl]phenyl]benzotriazole.
What is the SMILES notation for 2-[2,5-dimethyl-3-[[3-[(2,4,6-trimethylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]methyl]phenyl]benzotriazole?
The canonical SMILES for 2-[2,5-dimethyl-3-[[3-[(2,4,6-trimethylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]methyl]phenyl]benzotriazole is C=C1NC(=C)C(=Cc2cn(Cc3cc(C)cc(-n4nc5ccccc5n4)c3C)c3ccccc23)C(=C)N1.
What is the InChIKey of 2-[2,5-dimethyl-3-[[3-[(2,4,6-trimethylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]methyl]phenyl]benzotriazole?
The InChIKey is OEGVEYJDTCEKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N6/c1-19-14-24(20(2)31(15-19)37-34-28-11-7-8-12-29(28)35-37)17-36-18-25(26-10-6-9-13-30(26)36)16-27-21(3)32-23(5)33-22(27)4/h6-16,18,32-33H,3-5,17H2,1-2H3.
What are the key properties of 2-[2,5-dimethyl-3-[[3-[(2,4,6-trimethylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]methyl]phenyl]benzotriazole?
2-[2,5-dimethyl-3-[[3-[(2,4,6-trimethylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]methyl]phenyl]benzotriazole has a molecular weight of 484.61 g/mol, XLogP of 6.12, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-dimethyl-3-[[3-[(2,4,6-trimethylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]methyl]phenyl]benzotriazole is sourced from PubChem (CID 154931940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).