5-bromo-1H-indol-3-amine;bis(1-(5-bromo-1H-indol-3-yl)-3-methylurea);N-methylcarbamoyl chloride;1-methyl-3-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]urea;[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]boronic acid

C60H55BBr3ClF6N16O6 — CID 167563699

IUPAC5-bromo-1H-indol-3-amine;bis(1-(5-bromo-1H-indol-3-yl)-3-methylurea);N-methylcarbamoyl chloride;1-methyl-3-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]urea;[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]boronic acid
SMILESCNC(=O)Cl.CNC(=O)Nc1c[nH]c2ccc(-c3cnn(-c4ccc(C(F)(F)F)cc4)c3)cc12.CNC(=O)Nc1c[nH]c2ccc(Br)cc12.CNC(=O)Nc1c[nH]c2ccc(Br)cc12.Nc1c[nH]c2ccc(Br)cc12.OB(O)c1cnn(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C20H16F3N5O.C10H8BF3N2O2.2C10H10BrN3O.C8H7BrN2.C2H4ClNO/c1-24-19(29)27-18-10-25-17-7-2-12(8-16(17)18)13-9-26-28(11-13)15-5-3-14(4-6-15)20(21,22)23;12-10(13,14)7-1-3-9(4-2-7)16-6-8(5-15-16)11(17)18;2*1-12-10(15)14-9-5-13-8-3-2-6(11)4-7(8)9;9-5-1-2-8-6(3-5)7(10)4-11-8;1-4-2(3)5/h2-11,25H,1H3,(H2,24,27,29);1-6,17-18H;2*2-5,13H,1H3,(H2,12,14,15);1-4,11H,10H2;1H3,(H,4,5)
InChIKeyDZRUQRLEKWXOAL-UHFFFAOYSA-N
MW1496.17 g/mol
LogP13.80
Rot. Bonds7

About 5-bromo-1H-indol-3-amine;bis(1-(5-bromo-1H-indol-3-yl)-3-methylurea);N-methylcarbamoyl chloride;1-methyl-3-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]urea;[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]boronic acid

5-bromo-1H-indol-3-amine;bis(1-(5-bromo-1H-indol-3-yl)-3-methylurea);N-methylcarbamoyl chloride;1-methyl-3-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]urea;[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]boronic acid (PubChem CID 167563699) has the molecular formula C60H55BBr3ClF6N16O6 and a molecular weight of 1496.17 g/mol. Its IUPAC name is 5-bromo-1H-indol-3-amine;bis(1-(5-bromo-1H-indol-3-yl)-3-methylurea);N-methylcarbamoyl chloride;1-methyl-3-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]urea;[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]boronic acid.

Molecular Properties

Compound Name5-bromo-1H-indol-3-amine;bis(1-(5-bromo-1H-indol-3-yl)-3-methylurea);N-methylcarbamoyl chloride;1-methyl-3-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]urea;[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]boronic acid
PubChem CID167563699
Molecular FormulaC60H55BBr3ClF6N16O6
Molecular Weight1496.17 g/mol
Exact Mass1492.17
IUPAC Name5-bromo-1H-indol-3-amine;bis(1-(5-bromo-1H-indol-3-yl)-3-methylurea);N-methylcarbamoyl chloride;1-methyl-3-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]urea;[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]boronic acid
SMILESCNC(=O)Cl.CNC(=O)Nc1c[nH]c2ccc(-c3cnn(-c4ccc(C(F)(F)F)cc4)c3)cc12.CNC(=O)Nc1c[nH]c2ccc(Br)cc12.CNC(=O)Nc1c[nH]c2ccc(Br)cc12.Nc1c[nH]c2ccc(Br)cc12.OB(O)c1cnn(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C20H16F3N5O.C10H8BF3N2O2.2C10H10BrN3O.C8H7BrN2.C2H4ClNO/c1-24-19(29)27-18-10-25-17-7-2-12(8-16(17)18)13-9-26-28(11-13)15-5-3-14(4-6-15)20(21,22)23;12-10(13,14)7-1-3-9(4-2-7)16-6-8(5-15-16)11(17)18;2*1-12-10(15)14-9-5-13-8-3-2-6(11)4-7(8)9;9-5-1-2-8-6(3-5)7(10)4-11-8;1-4-2(3)5/h2-11,25H,1H3,(H2,24,27,29);1-6,17-18H;2*2-5,13H,1H3,(H2,12,14,15);1-4,11H,10H2;1H3,(H,4,5)
InChIKeyDZRUQRLEKWXOAL-UHFFFAOYSA-N
XLogP13.80
TPSA317.77 Ų
H-Bond Donors14
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms93
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001496.17
LogP ≤ 513.80
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-(2,6-difluorophenyl)-1H-indole;2-(2,6-difluorophenyl)-5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indole;2-(2,6-difluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
CID 158190243
1-(5-bromo-1H-indol-3-yl)-3-(2,2,2-trifluoroethyl)urea;1-[5-[1-(4-methylphenyl)pyrazol-4-yl]-1H-indol-3-yl]-3-(2,2,2-trifluoroethyl)urea;1-(4-methylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 167569064
5-bromo-1H-indol-3-amine;1-(5-bromo-1H-indol-3-yl)-6,6,6-trifluorohexan-2-one;1-[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl]-6,6,6-trifluorohexan-2-one;1-(4-ethylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;3,3,3-trifluoropropan-1-amine
CID 167705543
4-bromo-1-(4-ethylphenyl)pyrazole;5-bromo-1H-indol-3-amine;4-bromo-1H-pyrazole;tert-butyl N-(5-bromo-1H-indol-3-yl)carbamate;tert-butyl N-[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;1-ethyl-4-iodobenzene;bis(1-(4-ethylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole)
CID 163634708
(1R)-N-benzyl-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-amine;bis((1R)-N-benzyl-6-(1H-pyrazol-4-yl)-2,3,4,9-tetrahydro-1H-carbazol-1-amine);tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate
CID 163813247
5-bromo-1H-indol-3-amine;1-(5-bromo-1H-indol-3-yl)-3-tert-butylurea;tert-butyl N-[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-amine;1-[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl]-3-(2-methoxyethyl)urea;1-(4-ethylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;methane;2-methoxyethanamine
CID 167598999
1-(5-bromo-1H-indol-3-yl)-3-methylurea;1-[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl]-3-methylurea;1-(4-ethylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 167644208

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1H-indol-3-amine;bis(1-(5-bromo-1H-indol-3-yl)-3-methylurea);N-methylcarbamoyl chloride;1-methyl-3-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]urea;[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]boronic acid?
The IUPAC name of 5-bromo-1H-indol-3-amine;bis(1-(5-bromo-1H-indol-3-yl)-3-methylurea);N-methylcarbamoyl chloride;1-methyl-3-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]urea;[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]boronic acid (CID 167563699) is 5-bromo-1H-indol-3-amine;bis(1-(5-bromo-1H-indol-3-yl)-3-methylurea);N-methylcarbamoyl chloride;1-methyl-3-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]urea;[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]boronic acid.
What is the SMILES notation for 5-bromo-1H-indol-3-amine;bis(1-(5-bromo-1H-indol-3-yl)-3-methylurea);N-methylcarbamoyl chloride;1-methyl-3-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]urea;[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]boronic acid?
The canonical SMILES for 5-bromo-1H-indol-3-amine;bis(1-(5-bromo-1H-indol-3-yl)-3-methylurea);N-methylcarbamoyl chloride;1-methyl-3-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]urea;[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]boronic acid is CNC(=O)Cl.CNC(=O)Nc1c[nH]c2ccc(-c3cnn(-c4ccc(C(F)(F)F)cc4)c3)cc12.CNC(=O)Nc1c[nH]c2ccc(Br)cc12.CNC(=O)Nc1c[nH]c2ccc(Br)cc12.Nc1c[nH]c2ccc(Br)cc12.OB(O)c1cnn(-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 5-bromo-1H-indol-3-amine;bis(1-(5-bromo-1H-indol-3-yl)-3-methylurea);N-methylcarbamoyl chloride;1-methyl-3-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]urea;[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]boronic acid?
The InChIKey is DZRUQRLEKWXOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5O.C10H8BF3N2O2.2C10H10BrN3O.C8H7BrN2.C2H4ClNO/c1-24-19(29)27-18-10-25-17-7-2-12(8-16(17)18)13-9-26-28(11-13)15-5-3-14(4-6-15)20(21,22)23;12-10(13,14)7-1-3-9(4-2-7)16-6-8(5-15-16)11(17)18;2*1-12-10(15)14-9-5-13-8-3-2-6(11)4-7(8)9;9-5-1-2-8-6(3-5)7(10)4-11-8;1-4-2(3)5/h2-11,25H,1H3,(H2,24,27,29);1-6,17-18H;2*2-5,13H,1H3,(H2,12,14,15);1-4,11H,10H2;1H3,(H,4,5).
What are the key properties of 5-bromo-1H-indol-3-amine;bis(1-(5-bromo-1H-indol-3-yl)-3-methylurea);N-methylcarbamoyl chloride;1-methyl-3-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]urea;[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]boronic acid?
5-bromo-1H-indol-3-amine;bis(1-(5-bromo-1H-indol-3-yl)-3-methylurea);N-methylcarbamoyl chloride;1-methyl-3-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]urea;[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]boronic acid has a molecular weight of 1496.17 g/mol, XLogP of 13.80, 7 rotatable bonds, 14 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1H-indol-3-amine;bis(1-(5-bromo-1H-indol-3-yl)-3-methylurea);N-methylcarbamoyl chloride;1-methyl-3-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]urea;[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]boronic acid is sourced from PubChem (CID 167563699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).