7-(1H-indol-7-ylcarbamoylamino)-N-(1-methylbenzimidazol-2-yl)-1H-indole-2-carboxamide;bis(tetrabutylazanium);dibenzoate;hydrate

C72H105N9O7 — CID 139191030

IUPAC7-(1H-indol-7-ylcarbamoylamino)-N-(1-methylbenzimidazol-2-yl)-1H-indole-2-carboxamide;bis(tetrabutylazanium);dibenzoate;hydrate
SMILESCCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.Cn1c(NC(=O)c2cc3cccc(NC(=O)Nc4cccc5cc[nH]c45)c3[nH]2)nc2ccccc21.O.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1
InChIInChI=1S/C26H21N7O2.2C16H36N.2C7H6O2.H2O/c1-33-21-11-3-2-8-17(21)29-25(33)32-24(34)20-14-16-7-5-10-19(23(16)28-20)31-26(35)30-18-9-4-6-15-12-13-27-22(15)18;2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2*8-7(9)6-4-2-1-3-5-6;/h2-14,27-28H,1H3,(H,29,32,34)(H2,30,31,35);2*5-16H2,1-4H3;2*1-5H,(H,8,9);1H2/q;2*+1;;;/p-2
InChIKeyBXVYNJMXHCVBBF-UHFFFAOYSA-L
MW1208.69 g/mol
LogP14.71
Rot. Bonds30

About 7-(1H-indol-7-ylcarbamoylamino)-N-(1-methylbenzimidazol-2-yl)-1H-indole-2-carboxamide;bis(tetrabutylazanium);dibenzoate;hydrate

7-(1H-indol-7-ylcarbamoylamino)-N-(1-methylbenzimidazol-2-yl)-1H-indole-2-carboxamide;bis(tetrabutylazanium);dibenzoate;hydrate (PubChem CID 139191030) has the molecular formula C72H105N9O7 and a molecular weight of 1208.69 g/mol. Its IUPAC name is 7-(1H-indol-7-ylcarbamoylamino)-N-(1-methylbenzimidazol-2-yl)-1H-indole-2-carboxamide;bis(tetrabutylazanium);dibenzoate;hydrate.

Molecular Properties

Compound Name7-(1H-indol-7-ylcarbamoylamino)-N-(1-methylbenzimidazol-2-yl)-1H-indole-2-carboxamide;bis(tetrabutylazanium);dibenzoate;hydrate
PubChem CID139191030
Molecular FormulaC72H105N9O7
Molecular Weight1208.69 g/mol
Exact Mass1207.81
IUPAC Name7-(1H-indol-7-ylcarbamoylamino)-N-(1-methylbenzimidazol-2-yl)-1H-indole-2-carboxamide;bis(tetrabutylazanium);dibenzoate;hydrate
SMILESCCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.Cn1c(NC(=O)c2cc3cccc(NC(=O)Nc4cccc5cc[nH]c45)c3[nH]2)nc2ccccc21.O.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1
InChIInChI=1S/C26H21N7O2.2C16H36N.2C7H6O2.H2O/c1-33-21-11-3-2-8-17(21)29-25(33)32-24(34)20-14-16-7-5-10-19(23(16)28-20)31-26(35)30-18-9-4-6-15-12-13-27-22(15)18;2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2*8-7(9)6-4-2-1-3-5-6;/h2-14,27-28H,1H3,(H,29,32,34)(H2,30,31,35);2*5-16H2,1-4H3;2*1-5H,(H,8,9);1H2/q;2*+1;;;/p-2
InChIKeyBXVYNJMXHCVBBF-UHFFFAOYSA-L
XLogP14.71
TPSA231.39 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds30
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001208.69
LogP ≤ 514.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-(2-{[4-(1H-1,3-benzodiazol-1-yl)-2-fluorophenyl]carbamoyl}-2-(5-carbamimidoyl-1H-indol-3-yl)ethyl)benzoic acid
CID 10325481
2-[5-[[4-Methyl-6-(1-methylbenzimidazol-2-yl)-2-pentylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 127053315
1-{1-[4-(2-Butyl-4-methyl-benzoimidazol-1-ylmethyl)-phenylcarbamoyl]-2-phenyl-ethyl}-1H-pyrrole-2-carboxylic acid
CID 44293817
2-[4-[[2-Ethyl-4-methyl-6-(2-phenylethylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155511490
2-[5-[[2-Butyl-4-methyl-6-(2-phenylethylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155511757
2-[4-[[2-Butyl-4-methyl-6-(2-phenylethylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155515239
2-[5-[[4-Methyl-6-(3-phenylpropylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155515727
2-[4-[[6-(Benzylcarbamoyl)-2-butyl-4-methylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155515802
2-[4-[[4-Methyl-6-(2-phenylethylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155519343
2-[5-[[2-Butyl-4-methyl-6-(3-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155524875
2-[4-[[2-Butyl-4-methyl-6-(3-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155525241
2-[4-[[2-Ethyl-4-methyl-6-(3-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155525343

Frequently Asked Questions

What is the IUPAC name of 7-(1H-indol-7-ylcarbamoylamino)-N-(1-methylbenzimidazol-2-yl)-1H-indole-2-carboxamide;bis(tetrabutylazanium);dibenzoate;hydrate?
The IUPAC name of 7-(1H-indol-7-ylcarbamoylamino)-N-(1-methylbenzimidazol-2-yl)-1H-indole-2-carboxamide;bis(tetrabutylazanium);dibenzoate;hydrate (CID 139191030) is 7-(1H-indol-7-ylcarbamoylamino)-N-(1-methylbenzimidazol-2-yl)-1H-indole-2-carboxamide;bis(tetrabutylazanium);dibenzoate;hydrate.
What is the SMILES notation for 7-(1H-indol-7-ylcarbamoylamino)-N-(1-methylbenzimidazol-2-yl)-1H-indole-2-carboxamide;bis(tetrabutylazanium);dibenzoate;hydrate?
The canonical SMILES for 7-(1H-indol-7-ylcarbamoylamino)-N-(1-methylbenzimidazol-2-yl)-1H-indole-2-carboxamide;bis(tetrabutylazanium);dibenzoate;hydrate is CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.Cn1c(NC(=O)c2cc3cccc(NC(=O)Nc4cccc5cc[nH]c45)c3[nH]2)nc2ccccc21.O.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.
What is the InChIKey of 7-(1H-indol-7-ylcarbamoylamino)-N-(1-methylbenzimidazol-2-yl)-1H-indole-2-carboxamide;bis(tetrabutylazanium);dibenzoate;hydrate?
The InChIKey is BXVYNJMXHCVBBF-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H21N7O2.2C16H36N.2C7H6O2.H2O/c1-33-21-11-3-2-8-17(21)29-25(33)32-24(34)20-14-16-7-5-10-19(23(16)28-20)31-26(35)30-18-9-4-6-15-12-13-27-22(15)18;2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2*8-7(9)6-4-2-1-3-5-6;/h2-14,27-28H,1H3,(H,29,32,34)(H2,30,31,35);2*5-16H2,1-4H3;2*1-5H,(H,8,9);1H2/q;2*+1;;;/p-2.
What are the key properties of 7-(1H-indol-7-ylcarbamoylamino)-N-(1-methylbenzimidazol-2-yl)-1H-indole-2-carboxamide;bis(tetrabutylazanium);dibenzoate;hydrate?
7-(1H-indol-7-ylcarbamoylamino)-N-(1-methylbenzimidazol-2-yl)-1H-indole-2-carboxamide;bis(tetrabutylazanium);dibenzoate;hydrate has a molecular weight of 1208.69 g/mol, XLogP of 14.71, 30 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1H-indol-7-ylcarbamoylamino)-N-(1-methylbenzimidazol-2-yl)-1H-indole-2-carboxamide;bis(tetrabutylazanium);dibenzoate;hydrate is sourced from PubChem (CID 139191030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).