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

C75H82BrN21O2 — CID 158041073

IUPACtert-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
SMILESC.CC(C)(C)OC(=O)n1c(-c2n[nH]c3cc(Br)ccc23)cc2cc(CN3CCCCC3)ccc21.c1cn(-c2ccc3c(-c4cc5cc(CN6CCCCC6)ccc5[nH]4)n[nH]c3c2)nn1.c1cn[nH]n1.c1cnn(-c2ccc3c(-c4cc5cc(CN6CCCCC6)ccc5[nH]4)n[nH]c3c2)n1
InChIInChI=1S/C26H29BrN4O2.2C23H23N7.C2H3N3.CH4/c1-26(2,3)33-25(32)31-22-10-7-17(16-30-11-5-4-6-12-30)13-18(22)14-23(31)24-20-9-8-19(27)15-21(20)28-29-24;1-2-10-29(11-3-1)15-16-4-7-20-17(12-16)13-22(26-20)23-19-6-5-18(14-21(19)27-28-23)30-24-8-9-25-30;1-2-9-29(10-3-1)15-16-4-7-20-17(12-16)13-22(25-20)23-19-6-5-18(14-21(19)26-27-23)30-11-8-24-28-30;1-2-4-5-3-1;/h7-10,13-15H,4-6,11-12,16H2,1-3H3,(H,28,29);4-9,12-14,26H,1-3,10-11,15H2,(H,27,28);4-8,11-14,25H,1-3,9-10,15H2,(H,26,27);1-2H,(H,3,4,5);1H4
InChIKeyFIIYEVOKTHPJJQ-UHFFFAOYSA-N
MW1389.53 g/mol
LogP15.71
Rot. Bonds11

About 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

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 (PubChem CID 158041073) has the molecular formula C75H82BrN21O2 and a molecular weight of 1389.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID158041073
Molecular FormulaC75H82BrN21O2
Molecular Weight1389.53 g/mol
Exact Mass1387.61
IUPAC Nametert-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
SMILESC.CC(C)(C)OC(=O)n1c(-c2n[nH]c3cc(Br)ccc23)cc2cc(CN3CCCCC3)ccc21.c1cn(-c2ccc3c(-c4cc5cc(CN6CCCCC6)ccc5[nH]4)n[nH]c3c2)nn1.c1cn[nH]n1.c1cnn(-c2ccc3c(-c4cc5cc(CN6CCCCC6)ccc5[nH]4)n[nH]c3c2)n1
InChIInChI=1S/C26H29BrN4O2.2C23H23N7.C2H3N3.CH4/c1-26(2,3)33-25(32)31-22-10-7-17(16-30-11-5-4-6-12-30)13-18(22)14-23(31)24-20-9-8-19(27)15-21(20)28-29-24;1-2-10-29(11-3-1)15-16-4-7-20-17(12-16)13-22(26-20)23-19-6-5-18(14-21(19)27-28-23)30-24-8-9-25-30;1-2-9-29(10-3-1)15-16-4-7-20-17(12-16)13-22(25-20)23-19-6-5-18(14-21(19)26-27-23)30-11-8-24-28-30;1-2-4-5-3-1;/h7-10,13-15H,4-6,11-12,16H2,1-3H3,(H,28,29);4-9,12-14,26H,1-3,10-11,15H2,(H,27,28);4-8,11-14,25H,1-3,9-10,15H2,(H,26,27);1-2H,(H,3,4,5);1H4
InChIKeyFIIYEVOKTHPJJQ-UHFFFAOYSA-N
XLogP15.71
TPSA261.56 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms99
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001389.53
LogP ≤ 515.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Analyze 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 with MolForge

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Related Compounds

tert-butyl 2-(6-bromo-1H-indazol-3-yl)indole-1-carboxylate;tert-butyl 2-[6-(2-fluoro-4-pyridinyl)-1H-indazol-3-yl]indole-1-carboxylate;decahecta-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104,105,106,107,108,109-nonahectaene;6-(2-fluoro-4-pyridinyl)-3-(1H-indol-2-yl)-1H-indazole;4-[3-(1H-indol-2-yl)-1H-indazol-6-yl]-1H-pyridin-2-one;methane;tributyl-(2-fluoro-4-pyridinyl)stannane;2,2,2-trifluoroacetic acid
CID 161192697
3-bromo-4-methylpyridine;1-methyl-5-(4-methyl-3-pyridinyl)-3-[(E)-2-phenylethenyl]indazole;1-methyl-3-[(E)-2-phenylethenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;5-(4-methyl-3-pyridinyl)-3-[(E)-2-phenylethenyl]-1H-indazole
CID 158090129
tert-butyl N-[(4-amino-7-bromo-1-ethylimidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate;tert-butyl N-[(4-amino-1-ethyl-7-pyrazol-1-ylimidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate;1-ethyl-2-(methylaminomethyl)-7-pyrazol-1-ylimidazo[4,5-c]quinolin-4-amine;1H-pyrazole;trans-(1S,2S)-cyclohexane-1,2-diamine
CID 158846654
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
tert-butyl 2-(6-bromo-1H-indazol-3-yl)-5-[(4-fluoropiperidin-1-yl)methyl]indole-1-carboxylate;3-[3-[5-[(4-fluoropiperidin-1-yl)methyl]-1H-indol-2-yl]-1H-indazol-6-yl]prop-2-yn-1-ol;[5-[3-[5-[(4-fluoropiperidin-1-yl)methyl]-1H-indol-2-yl]-1H-indazol-6-yl]-2H-triazol-4-yl]methanamine;prop-2-yn-1-ol
CID 160235176
tert-butyl N-[(4-amino-7-bromo-1-ethylimidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate;tert-butyl N-[(4-amino-1-ethyl-7-pyrazol-1-ylimidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate;1-ethyl-2-(ethylaminomethyl)-7-pyrazol-1-ylimidazo[4,5-c]quinolin-4-amine;1H-pyrazole;trans-(1S,2S)-cyclohexane-1,2-diamine
CID 160885427
tert-butyl 3-bromo-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;tert-butyl 2-(2,6-dimethylphenyl)-3-(1H-indol-5-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;tert-butyl 3-isocyano-4-oxopiperidine-1-carboxylate;(2,6-dimethylphenyl)hydrazine;1H-indol-5-ylboronic acid;hydrochloride
CID 161884553
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.CC(C)(C)OC(=O)n1c(-c2n[nH]c3cc(Br)ccc23)cc2cc(CN3CCCCC3)ccc21.c1cn(-c2ccc3c(-c4cc5cc(CN6CCCCC6)ccc5[nH]4)n[nH]c3c2)nn1.c1cn[nH]n1.c1cnn(-c2ccc3c(-c4cc5cc(CN6CCCCC6)ccc5[nH]4)n[nH]c3c2)n1.
What is the InChIKey of 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?
The InChIKey is FIIYEVOKTHPJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29BrN4O2.2C23H23N7.C2H3N3.CH4/c1-26(2,3)33-25(32)31-22-10-7-17(16-30-11-5-4-6-12-30)13-18(22)14-23(31)24-20-9-8-19(27)15-21(20)28-29-24;1-2-10-29(11-3-1)15-16-4-7-20-17(12-16)13-22(26-20)23-19-6-5-18(14-21(19)27-28-23)30-24-8-9-25-30;1-2-9-29(10-3-1)15-16-4-7-20-17(12-16)13-22(25-20)23-19-6-5-18(14-21(19)26-27-23)30-11-8-24-28-30;1-2-4-5-3-1;/h7-10,13-15H,4-6,11-12,16H2,1-3H3,(H,28,29);4-9,12-14,26H,1-3,10-11,15H2,(H,27,28);4-8,11-14,25H,1-3,9-10,15H2,(H,26,27);1-2H,(H,3,4,5);1H4.
What are the key properties of 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?
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 has a molecular weight of 1389.53 g/mol, XLogP of 15.71, 11 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158041073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).