N-(1H-indol-7-yl)-7-[[2-(1H-indol-7-ylcarbamoyl)-1H-indol-7-yl]carbamoylamino]-1H-indole-2-carboxamide;bis(tetrabutylazanium);sulfate

C67H98N10O7S — CID 139043224

IUPACN-(1H-indol-7-yl)-7-[[2-(1H-indol-7-ylcarbamoyl)-1H-indol-7-yl]carbamoylamino]-1H-indole-2-carboxamide;bis(tetrabutylazanium);sulfate
SMILESCCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.O=C(Nc1cccc2cc(C(=O)Nc3cccc4cc[nH]c34)[nH]c12)Nc1cccc2cc(C(=O)Nc3cccc4cc[nH]c34)[nH]c12.O=S(=O)([O-])[O-]
InChIInChI=1S/C35H26N8O3.2C16H36N.H2O4S/c44-33(40-23-9-1-5-19-13-15-36-29(19)23)27-17-21-7-3-11-25(31(21)38-27)42-35(46)43-26-12-4-8-22-18-28(39-32(22)26)34(45)41-24-10-2-6-20-14-16-37-30(20)24;2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-5(2,3)4/h1-18,36-39H,(H,40,44)(H,41,45)(H2,42,43,46);2*5-16H2,1-4H3;(H2,1,2,3,4)/q;2*+1;/p-2
InChIKeyBOOKNPZOVQMUGX-UHFFFAOYSA-L
MW1187.65 g/mol
LogP16.43
Rot. Bonds30

About N-(1H-indol-7-yl)-7-[[2-(1H-indol-7-ylcarbamoyl)-1H-indol-7-yl]carbamoylamino]-1H-indole-2-carboxamide;bis(tetrabutylazanium);sulfate

N-(1H-indol-7-yl)-7-[[2-(1H-indol-7-ylcarbamoyl)-1H-indol-7-yl]carbamoylamino]-1H-indole-2-carboxamide;bis(tetrabutylazanium);sulfate (PubChem CID 139043224) has the molecular formula C67H98N10O7S and a molecular weight of 1187.65 g/mol. Its IUPAC name is N-(1H-indol-7-yl)-7-[[2-(1H-indol-7-ylcarbamoyl)-1H-indol-7-yl]carbamoylamino]-1H-indole-2-carboxamide;bis(tetrabutylazanium);sulfate.

Molecular Properties

Compound NameN-(1H-indol-7-yl)-7-[[2-(1H-indol-7-ylcarbamoyl)-1H-indol-7-yl]carbamoylamino]-1H-indole-2-carboxamide;bis(tetrabutylazanium);sulfate
PubChem CID139043224
Molecular FormulaC67H98N10O7S
Molecular Weight1187.65 g/mol
Exact Mass1186.73
IUPAC NameN-(1H-indol-7-yl)-7-[[2-(1H-indol-7-ylcarbamoyl)-1H-indol-7-yl]carbamoylamino]-1H-indole-2-carboxamide;bis(tetrabutylazanium);sulfate
SMILESCCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.O=C(Nc1cccc2cc(C(=O)Nc3cccc4cc[nH]c34)[nH]c12)Nc1cccc2cc(C(=O)Nc3cccc4cc[nH]c34)[nH]c12.O=S(=O)([O-])[O-]
InChIInChI=1S/C35H26N8O3.2C16H36N.H2O4S/c44-33(40-23-9-1-5-19-13-15-36-29(19)23)27-17-21-7-3-11-25(31(21)38-27)42-35(46)43-26-12-4-8-22-18-28(39-32(22)26)34(45)41-24-10-2-6-20-14-16-37-30(20)24;2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-5(2,3)4/h1-18,36-39H,(H,40,44)(H,41,45)(H2,42,43,46);2*5-16H2,1-4H3;(H2,1,2,3,4)/q;2*+1;/p-2
InChIKeyBOOKNPZOVQMUGX-UHFFFAOYSA-L
XLogP16.43
TPSA242.75 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds30
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001187.65
LogP ≤ 516.43
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1H-indol-7-yl)-7-[[2-(1H-indol-7-ylcarbamoyl)-1H-indol-7-yl]carbamoylamino]-1H-indole-2-carboxamide;bis(tetrabutylazanium);sulfate?
The IUPAC name of N-(1H-indol-7-yl)-7-[[2-(1H-indol-7-ylcarbamoyl)-1H-indol-7-yl]carbamoylamino]-1H-indole-2-carboxamide;bis(tetrabutylazanium);sulfate (CID 139043224) is N-(1H-indol-7-yl)-7-[[2-(1H-indol-7-ylcarbamoyl)-1H-indol-7-yl]carbamoylamino]-1H-indole-2-carboxamide;bis(tetrabutylazanium);sulfate.
What is the SMILES notation for N-(1H-indol-7-yl)-7-[[2-(1H-indol-7-ylcarbamoyl)-1H-indol-7-yl]carbamoylamino]-1H-indole-2-carboxamide;bis(tetrabutylazanium);sulfate?
The canonical SMILES for N-(1H-indol-7-yl)-7-[[2-(1H-indol-7-ylcarbamoyl)-1H-indol-7-yl]carbamoylamino]-1H-indole-2-carboxamide;bis(tetrabutylazanium);sulfate is CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.O=C(Nc1cccc2cc(C(=O)Nc3cccc4cc[nH]c34)[nH]c12)Nc1cccc2cc(C(=O)Nc3cccc4cc[nH]c34)[nH]c12.O=S(=O)([O-])[O-].
What is the InChIKey of N-(1H-indol-7-yl)-7-[[2-(1H-indol-7-ylcarbamoyl)-1H-indol-7-yl]carbamoylamino]-1H-indole-2-carboxamide;bis(tetrabutylazanium);sulfate?
The InChIKey is BOOKNPZOVQMUGX-UHFFFAOYSA-L. The full InChI is InChI=1S/C35H26N8O3.2C16H36N.H2O4S/c44-33(40-23-9-1-5-19-13-15-36-29(19)23)27-17-21-7-3-11-25(31(21)38-27)42-35(46)43-26-12-4-8-22-18-28(39-32(22)26)34(45)41-24-10-2-6-20-14-16-37-30(20)24;2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-5(2,3)4/h1-18,36-39H,(H,40,44)(H,41,45)(H2,42,43,46);2*5-16H2,1-4H3;(H2,1,2,3,4)/q;2*+1;/p-2.
What are the key properties of N-(1H-indol-7-yl)-7-[[2-(1H-indol-7-ylcarbamoyl)-1H-indol-7-yl]carbamoylamino]-1H-indole-2-carboxamide;bis(tetrabutylazanium);sulfate?
N-(1H-indol-7-yl)-7-[[2-(1H-indol-7-ylcarbamoyl)-1H-indol-7-yl]carbamoylamino]-1H-indole-2-carboxamide;bis(tetrabutylazanium);sulfate has a molecular weight of 1187.65 g/mol, XLogP of 16.43, 30 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-indol-7-yl)-7-[[2-(1H-indol-7-ylcarbamoyl)-1H-indol-7-yl]carbamoylamino]-1H-indole-2-carboxamide;bis(tetrabutylazanium);sulfate is sourced from PubChem (CID 139043224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).