1,3-bis(2,3-dimethyl-1H-indol-7-yl)urea;tetrabutylazanium;benzoate

C44H63N5O3 — CID 139180485

IUPAC1,3-bis(2,3-dimethyl-1H-indol-7-yl)urea;tetrabutylazanium;benzoate
SMILESCCCC[N+](CCCC)(CCCC)CCCC.Cc1[nH]c2c(NC(=O)Nc3cccc4c(C)c(C)[nH]c34)cccc2c1C.O=C([O-])c1ccccc1
InChIInChI=1S/C21H22N4O.C16H36N.C7H6O2/c1-11-13(3)22-19-15(11)7-5-9-17(19)24-21(26)25-18-10-6-8-16-12(2)14(4)23-20(16)18;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;8-7(9)6-4-2-1-3-5-6/h5-10,22-23H,1-4H3,(H2,24,25,26);5-16H2,1-4H3;1-5H,(H,8,9)/q;+1;/p-1
InChIKeyUFWAQYCHFBEYFH-UHFFFAOYSA-M
MW710.02 g/mol
LogP10.58
Rot. Bonds15

About 1,3-bis(2,3-dimethyl-1H-indol-7-yl)urea;tetrabutylazanium;benzoate

1,3-bis(2,3-dimethyl-1H-indol-7-yl)urea;tetrabutylazanium;benzoate (PubChem CID 139180485) has the molecular formula C44H63N5O3 and a molecular weight of 710.02 g/mol. Its IUPAC name is 1,3-bis(2,3-dimethyl-1H-indol-7-yl)urea;tetrabutylazanium;benzoate.

Molecular Properties

Compound Name1,3-bis(2,3-dimethyl-1H-indol-7-yl)urea;tetrabutylazanium;benzoate
PubChem CID139180485
Molecular FormulaC44H63N5O3
Molecular Weight710.02 g/mol
Exact Mass709.49
IUPAC Name1,3-bis(2,3-dimethyl-1H-indol-7-yl)urea;tetrabutylazanium;benzoate
SMILESCCCC[N+](CCCC)(CCCC)CCCC.Cc1[nH]c2c(NC(=O)Nc3cccc4c(C)c(C)[nH]c34)cccc2c1C.O=C([O-])c1ccccc1
InChIInChI=1S/C21H22N4O.C16H36N.C7H6O2/c1-11-13(3)22-19-15(11)7-5-9-17(19)24-21(26)25-18-10-6-8-16-12(2)14(4)23-20(16)18;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;8-7(9)6-4-2-1-3-5-6/h5-10,22-23H,1-4H3,(H2,24,25,26);5-16H2,1-4H3;1-5H,(H,8,9)/q;+1;/p-1
InChIKeyUFWAQYCHFBEYFH-UHFFFAOYSA-M
XLogP10.58
TPSA112.84 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.02
LogP ≤ 510.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-[[6-fluoro-8-(methylamino)-9H-carbazol-3-yl]amino]benzoic acid
CID 170319227
3-[6-fluoro-8-(methylamino)-9H-carbazol-3-yl]benzoic acid
CID 170319231
[4-[(Dimethylamino)methyl]benzoyl] 3-[(4-cyclopentylphenyl)carbamoylamino]-5-fluoro-2-methylindole-1-carboperoxoate
CID 175407613
[4-[(Dimethylamino)methyl]benzoyl] 3-[(4-ethylphenyl)carbamoylamino]-5-fluoro-2-methylindole-1-carboperoxoate
CID 175408286
(S)-3-(11b-methyl-1,3-dioxo-5,6-dihydro-1H-imidazo[1',5':1,2]pyrido[3,4-b]indol-2(3H,11H,11bH)-yl)benzoic acid
CID 6571216
bis(N-phenyl-7-(phenylcarbamoylamino)-1H-indole-2-carboxamide);tris(tetrabutylazanium);trichloride;hydrate
CID 139090512
N-phenyl-7-(phenylcarbamothioylamino)-1H-indole-2-carboxamide;bis(tetrabutylazanium);dibenzoate
CID 139090515
2-N,6-N-bis(2,3-dimethyl-1H-indol-7-yl)pyridine-2,6-dicarboxamide;tetrabutylazanium;chloride
CID 139179991
2-N,6-N-bis(2,3-dimethyl-1H-indol-7-yl)pyridine-2,6-dicarboxamide;tetrabutylazanium;fluoride
CID 139179992
1-N,3-N-bis(2,3-dimethyl-1H-indol-7-yl)benzene-1,3-dicarboxamide;tetrabutylazanium;chloride
CID 139179994
1-N,3-N-bis(2,3-dimethyl-1H-indol-7-yl)benzene-1,3-dicarboxamide;tetrabutylazanium;fluoride
CID 139179996
N-[2-[1-(7-benzamido-3-methyl-1H-indol-2-yl)propyl]-3-methyl-1H-indol-7-yl]benzamide;hydrate
CID 139181110

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2,3-dimethyl-1H-indol-7-yl)urea;tetrabutylazanium;benzoate?
The IUPAC name of 1,3-bis(2,3-dimethyl-1H-indol-7-yl)urea;tetrabutylazanium;benzoate (CID 139180485) is 1,3-bis(2,3-dimethyl-1H-indol-7-yl)urea;tetrabutylazanium;benzoate.
What is the SMILES notation for 1,3-bis(2,3-dimethyl-1H-indol-7-yl)urea;tetrabutylazanium;benzoate?
The canonical SMILES for 1,3-bis(2,3-dimethyl-1H-indol-7-yl)urea;tetrabutylazanium;benzoate is CCCC[N+](CCCC)(CCCC)CCCC.Cc1[nH]c2c(NC(=O)Nc3cccc4c(C)c(C)[nH]c34)cccc2c1C.O=C([O-])c1ccccc1.
What is the InChIKey of 1,3-bis(2,3-dimethyl-1H-indol-7-yl)urea;tetrabutylazanium;benzoate?
The InChIKey is UFWAQYCHFBEYFH-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H22N4O.C16H36N.C7H6O2/c1-11-13(3)22-19-15(11)7-5-9-17(19)24-21(26)25-18-10-6-8-16-12(2)14(4)23-20(16)18;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;8-7(9)6-4-2-1-3-5-6/h5-10,22-23H,1-4H3,(H2,24,25,26);5-16H2,1-4H3;1-5H,(H,8,9)/q;+1;/p-1.
What are the key properties of 1,3-bis(2,3-dimethyl-1H-indol-7-yl)urea;tetrabutylazanium;benzoate?
1,3-bis(2,3-dimethyl-1H-indol-7-yl)urea;tetrabutylazanium;benzoate has a molecular weight of 710.02 g/mol, XLogP of 10.58, 15 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2,3-dimethyl-1H-indol-7-yl)urea;tetrabutylazanium;benzoate is sourced from PubChem (CID 139180485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).