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

C26H27N9 — CID 156529099

IUPAC1-[4-[3-[6-[carbamimidoyl(methyl)amino]-1H-benzimidazol-2-yl]-1H-indol-5-yl]phenyl]-1,2-dimethylguanidine
SMILES[H]/N=C(\N)N(C)c1ccc2nc(-c3c[nH]c4ccc(-c5ccc(N(C)/C(N)=N/C)cc5)cc34)[nH]c2c1
InChIInChI=1S/C26H27N9/c1-30-26(29)35(3)17-7-4-15(5-8-17)16-6-10-21-19(12-16)20(14-31-21)24-32-22-11-9-18(13-23(22)33-24)34(2)25(27)28/h4-14,31H,1-3H3,(H3,27,28)(H2,29,30)(H,32,33)
InChIKeyUZKBDBZGMROEDI-UHFFFAOYSA-N
MW465.57 g/mol
LogP4.09
Rot. Bonds4

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

1-[4-[3-[6-[carbamimidoyl(methyl)amino]-1H-benzimidazol-2-yl]-1H-indol-5-yl]phenyl]-1,2-dimethylguanidine (PubChem CID 156529099) has the molecular formula C26H27N9 and a molecular weight of 465.57 g/mol. Its IUPAC name is 1-[4-[3-[6-[carbamimidoyl(methyl)amino]-1H-benzimidazol-2-yl]-1H-indol-5-yl]phenyl]-1,2-dimethylguanidine.

Molecular Properties

Compound Name1-[4-[3-[6-[carbamimidoyl(methyl)amino]-1H-benzimidazol-2-yl]-1H-indol-5-yl]phenyl]-1,2-dimethylguanidine
PubChem CID156529099
Molecular FormulaC26H27N9
Molecular Weight465.57 g/mol
Exact Mass465.24
IUPAC Name1-[4-[3-[6-[carbamimidoyl(methyl)amino]-1H-benzimidazol-2-yl]-1H-indol-5-yl]phenyl]-1,2-dimethylguanidine
SMILES[H]/N=C(\N)N(C)c1ccc2nc(-c3c[nH]c4ccc(-c5ccc(N(C)/C(N)=N/C)cc5)cc34)[nH]c2c1
InChIInChI=1S/C26H27N9/c1-30-26(29)35(3)17-7-4-15(5-8-17)16-6-10-21-19(12-16)20(14-31-21)24-32-22-11-9-18(13-23(22)33-24)34(2)25(27)28/h4-14,31H,1-3H3,(H3,27,28)(H2,29,30)(H,32,33)
InChIKeyUZKBDBZGMROEDI-UHFFFAOYSA-N
XLogP4.09
TPSA139.20 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.57
LogP ≤ 54.09
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

1-[2-[5-[4-[carbamimidoyl(methyl)amino]phenyl]-1H-indol-3-yl]-3H-benzimidazol-5-yl]-1,3,3-trimethylguanidine
CID 156529017
1-[4-[3-[6-(diaminomethylideneamino)-1H-benzimidazol-2-yl]-1H-indol-5-yl]phenyl]-1,2-dimethylguanidine
CID 156529102
2-[2-[5-[4-(dimethylamino)phenyl]-1H-indol-3-yl]-3H-benzimidazol-5-yl]guanidine
CID 156797897
1-[2-[5-[4-(diaminomethylideneamino)phenyl]-1H-indol-3-yl]-3-methylbenzimidazol-5-yl]-1,3,3-trimethylguanidine
CID 156529044
2-[5-(4-carbamimidoylphenyl)-2-methoxyphenyl]-3H-benzimidazole-5-carboximidamide
CID 11280567
2-[4-(4-carbamimidoylphenyl)phenyl]-3H-benzimidazole-5-carboximidamide
CID 5327049
2-(4-phenylphenyl)-3H-benzimidazole-5-carboximidamide
CID 15435186
2-(5-ethylsulfonyl-1H-indol-3-yl)-1H-benzimidazole
CID 136652316
2-[5-[5-(4-carbamimidoylphenyl)furan-2-yl]furan-2-yl]-3H-benzimidazole-5-carboximidamide
CID 11990527
2-[6-[2-(2-hydroxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenol
CID 159684416
2-(1H-indol-3-yl)-1H-benzimidazole;hydroiodide
CID 146120911
2-(2-hydroxy-3-methylphenyl)-3H-benzimidazole-5-carboximidamide
CID 135501618

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[6-[carbamimidoyl(methyl)amino]-1H-benzimidazol-2-yl]-1H-indol-5-yl]phenyl]-1,2-dimethylguanidine?
The IUPAC name of 1-[4-[3-[6-[carbamimidoyl(methyl)amino]-1H-benzimidazol-2-yl]-1H-indol-5-yl]phenyl]-1,2-dimethylguanidine (CID 156529099) is 1-[4-[3-[6-[carbamimidoyl(methyl)amino]-1H-benzimidazol-2-yl]-1H-indol-5-yl]phenyl]-1,2-dimethylguanidine.
What is the SMILES notation for 1-[4-[3-[6-[carbamimidoyl(methyl)amino]-1H-benzimidazol-2-yl]-1H-indol-5-yl]phenyl]-1,2-dimethylguanidine?
The canonical SMILES for 1-[4-[3-[6-[carbamimidoyl(methyl)amino]-1H-benzimidazol-2-yl]-1H-indol-5-yl]phenyl]-1,2-dimethylguanidine is [H]/N=C(\N)N(C)c1ccc2nc(-c3c[nH]c4ccc(-c5ccc(N(C)/C(N)=N/C)cc5)cc34)[nH]c2c1.
What is the InChIKey of 1-[4-[3-[6-[carbamimidoyl(methyl)amino]-1H-benzimidazol-2-yl]-1H-indol-5-yl]phenyl]-1,2-dimethylguanidine?
The InChIKey is UZKBDBZGMROEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N9/c1-30-26(29)35(3)17-7-4-15(5-8-17)16-6-10-21-19(12-16)20(14-31-21)24-32-22-11-9-18(13-23(22)33-24)34(2)25(27)28/h4-14,31H,1-3H3,(H3,27,28)(H2,29,30)(H,32,33).
What are the key properties of 1-[4-[3-[6-[carbamimidoyl(methyl)amino]-1H-benzimidazol-2-yl]-1H-indol-5-yl]phenyl]-1,2-dimethylguanidine?
1-[4-[3-[6-[carbamimidoyl(methyl)amino]-1H-benzimidazol-2-yl]-1H-indol-5-yl]phenyl]-1,2-dimethylguanidine has a molecular weight of 465.57 g/mol, XLogP of 4.09, 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-[carbamimidoyl(methyl)amino]-1H-benzimidazol-2-yl]-1H-indol-5-yl]phenyl]-1,2-dimethylguanidine is sourced from PubChem (CID 156529099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).