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

C27H29N9 — CID 156529017

IUPAC1-[2-[5-[4-[carbamimidoyl(methyl)amino]phenyl]-1H-indol-3-yl]-3H-benzimidazol-5-yl]-1,3,3-trimethylguanidine
SMILES[H]/N=C(\N)N(C)c1ccc(-c2ccc3[nH]cc(-c4nc5ccc(N(C)/C(=N/[H])N(C)C)cc5[nH]4)c3c2)cc1
InChIInChI=1S/C27H29N9/c1-34(2)27(30)36(4)19-10-12-23-24(14-19)33-25(32-23)21-15-31-22-11-7-17(13-20(21)22)16-5-8-18(9-6-16)35(3)26(28)29/h5-15,30-31H,1-4H3,(H3,28,29)(H,32,33)/b30-27+
InChIKeyOIIPOAJGZKWDJV-KDJFERLWSA-N
MW479.59 g/mol
LogP4.64
Rot. Bonds4

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

1-[2-[5-[4-[carbamimidoyl(methyl)amino]phenyl]-1H-indol-3-yl]-3H-benzimidazol-5-yl]-1,3,3-trimethylguanidine (PubChem CID 156529017) has the molecular formula C27H29N9 and a molecular weight of 479.59 g/mol. Its IUPAC name is 1-[2-[5-[4-[carbamimidoyl(methyl)amino]phenyl]-1H-indol-3-yl]-3H-benzimidazol-5-yl]-1,3,3-trimethylguanidine.

Molecular Properties

Compound Name1-[2-[5-[4-[carbamimidoyl(methyl)amino]phenyl]-1H-indol-3-yl]-3H-benzimidazol-5-yl]-1,3,3-trimethylguanidine
PubChem CID156529017
Molecular FormulaC27H29N9
Molecular Weight479.59 g/mol
Exact Mass479.25
IUPAC Name1-[2-[5-[4-[carbamimidoyl(methyl)amino]phenyl]-1H-indol-3-yl]-3H-benzimidazol-5-yl]-1,3,3-trimethylguanidine
SMILES[H]/N=C(\N)N(C)c1ccc(-c2ccc3[nH]cc(-c4nc5ccc(N(C)/C(=N/[H])N(C)C)cc5[nH]4)c3c2)cc1
InChIInChI=1S/C27H29N9/c1-34(2)27(30)36(4)19-10-12-23-24(14-19)33-25(32-23)21-15-31-22-11-7-17(13-20(21)22)16-5-8-18(9-6-16)35(3)26(28)29/h5-15,30-31H,1-4H3,(H3,28,29)(H,32,33)/b30-27+
InChIKeyOIIPOAJGZKWDJV-KDJFERLWSA-N
XLogP4.64
TPSA127.91 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.59
LogP ≤ 54.64
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-[4-[3-[6-[carbamimidoyl(methyl)amino]-1H-benzimidazol-2-yl]-1H-indol-5-yl]phenyl]-1,2-dimethylguanidine
CID 156529099
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
1-[4-[3-[5-(diaminomethylideneamino)-3H-indol-2-yl]-1H-indol-5-yl]phenyl]-1,3,3-trimethylguanidine
CID 156529616
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-[4-[[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)phenyl]methyl]phenyl]-3H-benzimidazole-5-carboximidamide
CID 10227902
2-(1H-indol-3-yl)-1H-benzimidazole;hydroiodide
CID 146120911
2-[6-[2-(2-hydroxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenol
CID 159684416

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-[4-[carbamimidoyl(methyl)amino]phenyl]-1H-indol-3-yl]-3H-benzimidazol-5-yl]-1,3,3-trimethylguanidine?
The IUPAC name of 1-[2-[5-[4-[carbamimidoyl(methyl)amino]phenyl]-1H-indol-3-yl]-3H-benzimidazol-5-yl]-1,3,3-trimethylguanidine (CID 156529017) is 1-[2-[5-[4-[carbamimidoyl(methyl)amino]phenyl]-1H-indol-3-yl]-3H-benzimidazol-5-yl]-1,3,3-trimethylguanidine.
What is the SMILES notation for 1-[2-[5-[4-[carbamimidoyl(methyl)amino]phenyl]-1H-indol-3-yl]-3H-benzimidazol-5-yl]-1,3,3-trimethylguanidine?
The canonical SMILES for 1-[2-[5-[4-[carbamimidoyl(methyl)amino]phenyl]-1H-indol-3-yl]-3H-benzimidazol-5-yl]-1,3,3-trimethylguanidine is [H]/N=C(\N)N(C)c1ccc(-c2ccc3[nH]cc(-c4nc5ccc(N(C)/C(=N/[H])N(C)C)cc5[nH]4)c3c2)cc1.
What is the InChIKey of 1-[2-[5-[4-[carbamimidoyl(methyl)amino]phenyl]-1H-indol-3-yl]-3H-benzimidazol-5-yl]-1,3,3-trimethylguanidine?
The InChIKey is OIIPOAJGZKWDJV-KDJFERLWSA-N. The full InChI is InChI=1S/C27H29N9/c1-34(2)27(30)36(4)19-10-12-23-24(14-19)33-25(32-23)21-15-31-22-11-7-17(13-20(21)22)16-5-8-18(9-6-16)35(3)26(28)29/h5-15,30-31H,1-4H3,(H3,28,29)(H,32,33)/b30-27+.
What are the key properties of 1-[2-[5-[4-[carbamimidoyl(methyl)amino]phenyl]-1H-indol-3-yl]-3H-benzimidazol-5-yl]-1,3,3-trimethylguanidine?
1-[2-[5-[4-[carbamimidoyl(methyl)amino]phenyl]-1H-indol-3-yl]-3H-benzimidazol-5-yl]-1,3,3-trimethylguanidine has a molecular weight of 479.59 g/mol, XLogP of 4.64, 4 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-[4-[carbamimidoyl(methyl)amino]phenyl]-1H-indol-3-yl]-3H-benzimidazol-5-yl]-1,3,3-trimethylguanidine is sourced from PubChem (CID 156529017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).