tert-butyl 6-bromo-2-(2-methylphenyl)indole-1-carboxylate;N-[3-tert-butyl-2-(2-methylphenyl)-1H-indol-6-yl]-2-methylpyrazole-3-carboxamide;tert-butyl 2-(2-methylphenyl)-6-[(2-methylpyrazole-3-carbonyl)amino]indole-1-carboxylate;2-methyl-N-[2-(2-methylphenyl)-1H-indol-6-yl]pyrazole-3-carboxamide

C89H90BrN13O7 — CID 159211967

IUPACtert-butyl 6-bromo-2-(2-methylphenyl)indole-1-carboxylate;N-[3-tert-butyl-2-(2-methylphenyl)-1H-indol-6-yl]-2-methylpyrazole-3-carboxamide;tert-butyl 2-(2-methylphenyl)-6-[(2-methylpyrazole-3-carbonyl)amino]indole-1-carboxylate;2-methyl-N-[2-(2-methylphenyl)-1H-indol-6-yl]pyrazole-3-carboxamide
SMILESCc1ccccc1-c1[nH]c2cc(NC(=O)c3ccnn3C)ccc2c1C(C)(C)C.Cc1ccccc1-c1cc2ccc(Br)cc2n1C(=O)OC(C)(C)C.Cc1ccccc1-c1cc2ccc(NC(=O)c3ccnn3C)cc2[nH]1.Cc1ccccc1-c1cc2ccc(NC(=O)c3ccnn3C)cc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C25H26N4O3.C24H26N4O.C20H20BrNO2.C20H18N4O/c1-16-8-6-7-9-19(16)22-14-17-10-11-18(27-23(30)20-12-13-26-28(20)5)15-21(17)29(22)24(31)32-25(2,3)4;1-15-8-6-7-9-17(15)22-21(24(2,3)4)18-11-10-16(14-19(18)27-22)26-23(29)20-12-13-25-28(20)5;1-13-7-5-6-8-16(13)18-11-14-9-10-15(21)12-17(14)22(18)19(23)24-20(2,3)4;1-13-5-3-4-6-16(13)18-11-14-7-8-15(12-17(14)23-18)22-20(25)19-9-10-21-24(19)2/h6-15H,1-5H3,(H,27,30);6-14,27H,1-5H3,(H,26,29);5-12H,1-4H3;3-12,23H,1-2H3,(H,22,25)
InChIKeyKQPHBRVVDFPFJB-UHFFFAOYSA-N
MW1533.69 g/mol
LogP21.10
Rot. Bonds10

About tert-butyl 6-bromo-2-(2-methylphenyl)indole-1-carboxylate;N-[3-tert-butyl-2-(2-methylphenyl)-1H-indol-6-yl]-2-methylpyrazole-3-carboxamide;tert-butyl 2-(2-methylphenyl)-6-[(2-methylpyrazole-3-carbonyl)amino]indole-1-carboxylate;2-methyl-N-[2-(2-methylphenyl)-1H-indol-6-yl]pyrazole-3-carboxamide

tert-butyl 6-bromo-2-(2-methylphenyl)indole-1-carboxylate;N-[3-tert-butyl-2-(2-methylphenyl)-1H-indol-6-yl]-2-methylpyrazole-3-carboxamide;tert-butyl 2-(2-methylphenyl)-6-[(2-methylpyrazole-3-carbonyl)amino]indole-1-carboxylate;2-methyl-N-[2-(2-methylphenyl)-1H-indol-6-yl]pyrazole-3-carboxamide (PubChem CID 159211967) has the molecular formula C89H90BrN13O7 and a molecular weight of 1533.69 g/mol. Its IUPAC name is tert-butyl 6-bromo-2-(2-methylphenyl)indole-1-carboxylate;N-[3-tert-butyl-2-(2-methylphenyl)-1H-indol-6-yl]-2-methylpyrazole-3-carboxamide;tert-butyl 2-(2-methylphenyl)-6-[(2-methylpyrazole-3-carbonyl)amino]indole-1-carboxylate;2-methyl-N-[2-(2-methylphenyl)-1H-indol-6-yl]pyrazole-3-carboxamide.

Molecular Properties

Compound Nametert-butyl 6-bromo-2-(2-methylphenyl)indole-1-carboxylate;N-[3-tert-butyl-2-(2-methylphenyl)-1H-indol-6-yl]-2-methylpyrazole-3-carboxamide;tert-butyl 2-(2-methylphenyl)-6-[(2-methylpyrazole-3-carbonyl)amino]indole-1-carboxylate;2-methyl-N-[2-(2-methylphenyl)-1H-indol-6-yl]pyrazole-3-carboxamide
PubChem CID159211967
Molecular FormulaC89H90BrN13O7
Molecular Weight1533.69 g/mol
Exact Mass1531.63
IUPAC Nametert-butyl 6-bromo-2-(2-methylphenyl)indole-1-carboxylate;N-[3-tert-butyl-2-(2-methylphenyl)-1H-indol-6-yl]-2-methylpyrazole-3-carboxamide;tert-butyl 2-(2-methylphenyl)-6-[(2-methylpyrazole-3-carbonyl)amino]indole-1-carboxylate;2-methyl-N-[2-(2-methylphenyl)-1H-indol-6-yl]pyrazole-3-carboxamide
SMILESCc1ccccc1-c1[nH]c2cc(NC(=O)c3ccnn3C)ccc2c1C(C)(C)C.Cc1ccccc1-c1cc2ccc(Br)cc2n1C(=O)OC(C)(C)C.Cc1ccccc1-c1cc2ccc(NC(=O)c3ccnn3C)cc2[nH]1.Cc1ccccc1-c1cc2ccc(NC(=O)c3ccnn3C)cc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C25H26N4O3.C24H26N4O.C20H20BrNO2.C20H18N4O/c1-16-8-6-7-9-19(16)22-14-17-10-11-18(27-23(30)20-12-13-26-28(20)5)15-21(17)29(22)24(31)32-25(2,3)4;1-15-8-6-7-9-17(15)22-21(24(2,3)4)18-11-10-16(14-19(18)27-22)26-23(29)20-12-13-25-28(20)5;1-13-7-5-6-8-16(13)18-11-14-9-10-15(21)12-17(14)22(18)19(23)24-20(2,3)4;1-13-5-3-4-6-16(13)18-11-14-7-8-15(12-17(14)23-18)22-20(25)19-9-10-21-24(19)2/h6-15H,1-5H3,(H,27,30);6-14,27H,1-5H3,(H,26,29);5-12H,1-4H3;3-12,23H,1-2H3,(H,22,25)
InChIKeyKQPHBRVVDFPFJB-UHFFFAOYSA-N
XLogP21.10
TPSA234.80 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001533.69
LogP ≤ 521.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Analyze tert-butyl 6-bromo-2-(2-methylphenyl)indole-1-carboxylate;N-[3-tert-butyl-2-(2-methylphenyl)-1H-indol-6-yl]-2-methylpyrazole-3-carboxamide;tert-butyl 2-(2-methylphenyl)-6-[(2-methylpyrazole-3-carbonyl)amino]indole-1-carboxylate;2-methyl-N-[2-(2-methylphenyl)-1H-indol-6-yl]pyrazole-3-carboxamide with MolForge

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Related Compounds

tert-butyl 2-(6-bromo-1H-indazol-3-yl)-5-(piperidin-1-ylmethyl)indole-1-carboxylate;methane;3-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-6-(triazol-1-yl)-1H-indazole;3-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-6-(triazol-2-yl)-1H-indazole;2H-triazole
CID 158041073
tert-butyl 6-bromo-2-(2-chlorophenyl)indole-1-carboxylate;tert-butyl 2-(2-chlorophenyl)-6-[(2-methylpyrazole-3-carbonyl)amino]indole-1-carboxylate;N-[2-(2-chlorophenyl)-1H-indol-6-yl]-2-methylpyrazole-3-carboxamide
CID 158963113
tert-butyl 6-bromo-2-(2-methylphenyl)indole-1-carboxylate;2-methyl-N-[2-(2-methylphenyl)-1H-indol-6-yl]pyrazole-3-carboxamide
CID 159035653

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-bromo-2-(2-methylphenyl)indole-1-carboxylate;N-[3-tert-butyl-2-(2-methylphenyl)-1H-indol-6-yl]-2-methylpyrazole-3-carboxamide;tert-butyl 2-(2-methylphenyl)-6-[(2-methylpyrazole-3-carbonyl)amino]indole-1-carboxylate;2-methyl-N-[2-(2-methylphenyl)-1H-indol-6-yl]pyrazole-3-carboxamide?
The IUPAC name of tert-butyl 6-bromo-2-(2-methylphenyl)indole-1-carboxylate;N-[3-tert-butyl-2-(2-methylphenyl)-1H-indol-6-yl]-2-methylpyrazole-3-carboxamide;tert-butyl 2-(2-methylphenyl)-6-[(2-methylpyrazole-3-carbonyl)amino]indole-1-carboxylate;2-methyl-N-[2-(2-methylphenyl)-1H-indol-6-yl]pyrazole-3-carboxamide (CID 159211967) is tert-butyl 6-bromo-2-(2-methylphenyl)indole-1-carboxylate;N-[3-tert-butyl-2-(2-methylphenyl)-1H-indol-6-yl]-2-methylpyrazole-3-carboxamide;tert-butyl 2-(2-methylphenyl)-6-[(2-methylpyrazole-3-carbonyl)amino]indole-1-carboxylate;2-methyl-N-[2-(2-methylphenyl)-1H-indol-6-yl]pyrazole-3-carboxamide.
What is the SMILES notation for tert-butyl 6-bromo-2-(2-methylphenyl)indole-1-carboxylate;N-[3-tert-butyl-2-(2-methylphenyl)-1H-indol-6-yl]-2-methylpyrazole-3-carboxamide;tert-butyl 2-(2-methylphenyl)-6-[(2-methylpyrazole-3-carbonyl)amino]indole-1-carboxylate;2-methyl-N-[2-(2-methylphenyl)-1H-indol-6-yl]pyrazole-3-carboxamide?
The canonical SMILES for tert-butyl 6-bromo-2-(2-methylphenyl)indole-1-carboxylate;N-[3-tert-butyl-2-(2-methylphenyl)-1H-indol-6-yl]-2-methylpyrazole-3-carboxamide;tert-butyl 2-(2-methylphenyl)-6-[(2-methylpyrazole-3-carbonyl)amino]indole-1-carboxylate;2-methyl-N-[2-(2-methylphenyl)-1H-indol-6-yl]pyrazole-3-carboxamide is Cc1ccccc1-c1[nH]c2cc(NC(=O)c3ccnn3C)ccc2c1C(C)(C)C.Cc1ccccc1-c1cc2ccc(Br)cc2n1C(=O)OC(C)(C)C.Cc1ccccc1-c1cc2ccc(NC(=O)c3ccnn3C)cc2[nH]1.Cc1ccccc1-c1cc2ccc(NC(=O)c3ccnn3C)cc2n1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 6-bromo-2-(2-methylphenyl)indole-1-carboxylate;N-[3-tert-butyl-2-(2-methylphenyl)-1H-indol-6-yl]-2-methylpyrazole-3-carboxamide;tert-butyl 2-(2-methylphenyl)-6-[(2-methylpyrazole-3-carbonyl)amino]indole-1-carboxylate;2-methyl-N-[2-(2-methylphenyl)-1H-indol-6-yl]pyrazole-3-carboxamide?
The InChIKey is KQPHBRVVDFPFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3.C24H26N4O.C20H20BrNO2.C20H18N4O/c1-16-8-6-7-9-19(16)22-14-17-10-11-18(27-23(30)20-12-13-26-28(20)5)15-21(17)29(22)24(31)32-25(2,3)4;1-15-8-6-7-9-17(15)22-21(24(2,3)4)18-11-10-16(14-19(18)27-22)26-23(29)20-12-13-25-28(20)5;1-13-7-5-6-8-16(13)18-11-14-9-10-15(21)12-17(14)22(18)19(23)24-20(2,3)4;1-13-5-3-4-6-16(13)18-11-14-7-8-15(12-17(14)23-18)22-20(25)19-9-10-21-24(19)2/h6-15H,1-5H3,(H,27,30);6-14,27H,1-5H3,(H,26,29);5-12H,1-4H3;3-12,23H,1-2H3,(H,22,25).
What are the key properties of tert-butyl 6-bromo-2-(2-methylphenyl)indole-1-carboxylate;N-[3-tert-butyl-2-(2-methylphenyl)-1H-indol-6-yl]-2-methylpyrazole-3-carboxamide;tert-butyl 2-(2-methylphenyl)-6-[(2-methylpyrazole-3-carbonyl)amino]indole-1-carboxylate;2-methyl-N-[2-(2-methylphenyl)-1H-indol-6-yl]pyrazole-3-carboxamide?
tert-butyl 6-bromo-2-(2-methylphenyl)indole-1-carboxylate;N-[3-tert-butyl-2-(2-methylphenyl)-1H-indol-6-yl]-2-methylpyrazole-3-carboxamide;tert-butyl 2-(2-methylphenyl)-6-[(2-methylpyrazole-3-carbonyl)amino]indole-1-carboxylate;2-methyl-N-[2-(2-methylphenyl)-1H-indol-6-yl]pyrazole-3-carboxamide has a molecular weight of 1533.69 g/mol, XLogP of 21.10, 10 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-bromo-2-(2-methylphenyl)indole-1-carboxylate;N-[3-tert-butyl-2-(2-methylphenyl)-1H-indol-6-yl]-2-methylpyrazole-3-carboxamide;tert-butyl 2-(2-methylphenyl)-6-[(2-methylpyrazole-3-carbonyl)amino]indole-1-carboxylate;2-methyl-N-[2-(2-methylphenyl)-1H-indol-6-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 159211967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).