1-[4-[3-[6-(diaminomethylideneamino)-1H-benzimidazol-2-yl]-1H-indol-5-yl]phenyl]-1,2-dimethylguanidine

C25H25N9 — CID 156529102

IUPAC1-[4-[3-[6-(diaminomethylideneamino)-1H-benzimidazol-2-yl]-1H-indol-5-yl]phenyl]-1,2-dimethylguanidine
SMILESC/N=C(\N)N(C)c1ccc(-c2ccc3[nH]cc(-c4nc5ccc(N=C(N)N)cc5[nH]4)c3c2)cc1
InChIInChI=1S/C25H25N9/c1-29-25(28)34(2)17-7-3-14(4-8-17)15-5-9-20-18(11-15)19(13-30-20)23-32-21-10-6-16(31-24(26)27)12-22(21)33-23/h3-13,30H,1-2H3,(H2,28,29)(H,32,33)(H4,26,27,31)
InChIKeyGAIFDCVATLYHJG-UHFFFAOYSA-N
MW451.54 g/mol
LogP3.66
Rot. Bonds4

About 1-[4-[3-[6-(diaminomethylideneamino)-1H-benzimidazol-2-yl]-1H-indol-5-yl]phenyl]-1,2-dimethylguanidine

1-[4-[3-[6-(diaminomethylideneamino)-1H-benzimidazol-2-yl]-1H-indol-5-yl]phenyl]-1,2-dimethylguanidine (PubChem CID 156529102) has the molecular formula C25H25N9 and a molecular weight of 451.54 g/mol. Its IUPAC name is 1-[4-[3-[6-(diaminomethylideneamino)-1H-benzimidazol-2-yl]-1H-indol-5-yl]phenyl]-1,2-dimethylguanidine.

Molecular Properties

Compound Name1-[4-[3-[6-(diaminomethylideneamino)-1H-benzimidazol-2-yl]-1H-indol-5-yl]phenyl]-1,2-dimethylguanidine
PubChem CID156529102
Molecular FormulaC25H25N9
Molecular Weight451.54 g/mol
Exact Mass451.22
IUPAC Name1-[4-[3-[6-(diaminomethylideneamino)-1H-benzimidazol-2-yl]-1H-indol-5-yl]phenyl]-1,2-dimethylguanidine
SMILESC/N=C(\N)N(C)c1ccc(-c2ccc3[nH]cc(-c4nc5ccc(N=C(N)N)cc5[nH]4)c3c2)cc1
InChIInChI=1S/C25H25N9/c1-29-25(28)34(2)17-7-3-14(4-8-17)15-5-9-20-18(11-15)19(13-30-20)23-32-21-10-6-16(31-24(26)27)12-22(21)33-23/h3-13,30H,1-2H3,(H2,28,29)(H,32,33)(H4,26,27,31)
InChIKeyGAIFDCVATLYHJG-UHFFFAOYSA-N
XLogP3.66
TPSA150.49 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.54
LogP ≤ 53.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-[5-[4-(dimethylamino)phenyl]-1H-indol-3-yl]-3H-benzimidazol-5-yl]guanidine
CID 156797897
1-[4-[3-[6-[carbamimidoyl(methyl)amino]-1H-benzimidazol-2-yl]-1H-indol-5-yl]phenyl]-1,2-dimethylguanidine
CID 156529099
1-[2-[5-[4-[carbamimidoyl(methyl)amino]phenyl]-1H-indol-3-yl]-3H-benzimidazol-5-yl]-1,3,3-trimethylguanidine
CID 156529017
1-[2-[5-[4-(diaminomethylideneamino)phenyl]-1H-indol-3-yl]-3-methylbenzimidazol-5-yl]-1,3,3-trimethylguanidine
CID 156529044
2-[2-(4-phenylphenyl)-3H-benzimidazol-5-yl]guanidine
CID 164615291
1-[4-[3-[5-(diaminomethylideneamino)-3H-indol-2-yl]-1H-indol-5-yl]phenyl]-1,3,3-trimethylguanidine
CID 156529616
2-[2-(4-cyanophenyl)-3H-benzimidazol-5-yl]guanidine
CID 164627119
N'-[2-(3,4-dichlorophenyl)-3H-benzimidazol-5-yl]ethanimidamide
CID 23085615
methyl N'-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]carbamimidothioate
CID 15951273
methyl 4-[6-(1-aminoethylideneamino)-1H-benzimidazol-2-yl]benzoate;hydrochloride
CID 23085771
2-(5-ethylsulfonyl-1H-indol-3-yl)-1H-benzimidazole
CID 136652316
N'-(2-methyl-3H-benzimidazol-5-yl)ethanimidamide
CID 59210445

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[6-(diaminomethylideneamino)-1H-benzimidazol-2-yl]-1H-indol-5-yl]phenyl]-1,2-dimethylguanidine?
The IUPAC name of 1-[4-[3-[6-(diaminomethylideneamino)-1H-benzimidazol-2-yl]-1H-indol-5-yl]phenyl]-1,2-dimethylguanidine (CID 156529102) is 1-[4-[3-[6-(diaminomethylideneamino)-1H-benzimidazol-2-yl]-1H-indol-5-yl]phenyl]-1,2-dimethylguanidine.
What is the SMILES notation for 1-[4-[3-[6-(diaminomethylideneamino)-1H-benzimidazol-2-yl]-1H-indol-5-yl]phenyl]-1,2-dimethylguanidine?
The canonical SMILES for 1-[4-[3-[6-(diaminomethylideneamino)-1H-benzimidazol-2-yl]-1H-indol-5-yl]phenyl]-1,2-dimethylguanidine is C/N=C(\N)N(C)c1ccc(-c2ccc3[nH]cc(-c4nc5ccc(N=C(N)N)cc5[nH]4)c3c2)cc1.
What is the InChIKey of 1-[4-[3-[6-(diaminomethylideneamino)-1H-benzimidazol-2-yl]-1H-indol-5-yl]phenyl]-1,2-dimethylguanidine?
The InChIKey is GAIFDCVATLYHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N9/c1-29-25(28)34(2)17-7-3-14(4-8-17)15-5-9-20-18(11-15)19(13-30-20)23-32-21-10-6-16(31-24(26)27)12-22(21)33-23/h3-13,30H,1-2H3,(H2,28,29)(H,32,33)(H4,26,27,31).
What are the key properties of 1-[4-[3-[6-(diaminomethylideneamino)-1H-benzimidazol-2-yl]-1H-indol-5-yl]phenyl]-1,2-dimethylguanidine?
1-[4-[3-[6-(diaminomethylideneamino)-1H-benzimidazol-2-yl]-1H-indol-5-yl]phenyl]-1,2-dimethylguanidine has a molecular weight of 451.54 g/mol, XLogP of 3.66, 4 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[6-(diaminomethylideneamino)-1H-benzimidazol-2-yl]-1H-indol-5-yl]phenyl]-1,2-dimethylguanidine is sourced from PubChem (CID 156529102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).