tert-butyl 4-bromopyrrolo[2,3-b]pyridine-1-carboxylate;bis(1-[1-(3-methoxyphenyl)ethyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]imidazol-2-one);1-[1-(3-methoxyphenyl)ethyl]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazol-2-one

C86H86BBrN12O10 — CID 160667430

IUPACtert-butyl 4-bromopyrrolo[2,3-b]pyridine-1-carboxylate;bis(1-[1-(3-methoxyphenyl)ethyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]imidazol-2-one);1-[1-(3-methoxyphenyl)ethyl]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazol-2-one
SMILESCC(C)(C)OC(=O)n1ccc2c(Br)ccnc21.COc1cccc(C(C)n2ccn(-c3ccc(-c4ccnc5[nH]ccc45)cc3)c2=O)c1.COc1cccc(C(C)n2ccn(-c3ccc(-c4ccnc5[nH]ccc45)cc3)c2=O)c1.COc1cccc(C(C)n2ccn(-c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)c2=O)c1
InChIInChI=1S/2C25H22N4O2.C24H29BN2O4.C12H13BrN2O2/c2*1-17(19-4-3-5-21(16-19)31-2)28-14-15-29(25(28)30)20-8-6-18(7-9-20)22-10-12-26-24-23(22)11-13-27-24;1-17(18-8-7-9-21(16-18)29-6)26-14-15-27(22(26)28)20-12-10-19(11-13-20)25-30-23(2,3)24(4,5)31-25;1-12(2,3)17-11(16)15-7-5-8-9(13)4-6-14-10(8)15/h2*3-17H,1-2H3,(H,26,27);7-17H,1-6H3;4-7H,1-3H3
InChIKeyRMMIXJIAPBPSAZ-UHFFFAOYSA-N
MW1538.42 g/mol
LogP16.74
Rot. Bonds15

About tert-butyl 4-bromopyrrolo[2,3-b]pyridine-1-carboxylate;bis(1-[1-(3-methoxyphenyl)ethyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]imidazol-2-one);1-[1-(3-methoxyphenyl)ethyl]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazol-2-one

tert-butyl 4-bromopyrrolo[2,3-b]pyridine-1-carboxylate;bis(1-[1-(3-methoxyphenyl)ethyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]imidazol-2-one);1-[1-(3-methoxyphenyl)ethyl]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazol-2-one (PubChem CID 160667430) has the molecular formula C86H86BBrN12O10 and a molecular weight of 1538.42 g/mol. Its IUPAC name is tert-butyl 4-bromopyrrolo[2,3-b]pyridine-1-carboxylate;bis(1-[1-(3-methoxyphenyl)ethyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]imidazol-2-one);1-[1-(3-methoxyphenyl)ethyl]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazol-2-one.

Molecular Properties

Compound Nametert-butyl 4-bromopyrrolo[2,3-b]pyridine-1-carboxylate;bis(1-[1-(3-methoxyphenyl)ethyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]imidazol-2-one);1-[1-(3-methoxyphenyl)ethyl]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazol-2-one
PubChem CID160667430
Molecular FormulaC86H86BBrN12O10
Molecular Weight1538.42 g/mol
Exact Mass1536.59
IUPAC Nametert-butyl 4-bromopyrrolo[2,3-b]pyridine-1-carboxylate;bis(1-[1-(3-methoxyphenyl)ethyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]imidazol-2-one);1-[1-(3-methoxyphenyl)ethyl]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazol-2-one
SMILESCC(C)(C)OC(=O)n1ccc2c(Br)ccnc21.COc1cccc(C(C)n2ccn(-c3ccc(-c4ccnc5[nH]ccc45)cc3)c2=O)c1.COc1cccc(C(C)n2ccn(-c3ccc(-c4ccnc5[nH]ccc45)cc3)c2=O)c1.COc1cccc(C(C)n2ccn(-c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)c2=O)c1
InChIInChI=1S/2C25H22N4O2.C24H29BN2O4.C12H13BrN2O2/c2*1-17(19-4-3-5-21(16-19)31-2)28-14-15-29(25(28)30)20-8-6-18(7-9-20)22-10-12-26-24-23(22)11-13-27-24;1-17(18-8-7-9-21(16-18)29-6)26-14-15-27(22(26)28)20-12-10-19(11-13-20)25-30-23(2,3)24(4,5)31-25;1-12(2,3)17-11(16)15-7-5-8-9(13)4-6-14-10(8)15/h2*3-17H,1-2H3,(H,26,27);7-17H,1-6H3;4-7H,1-3H3
InChIKeyRMMIXJIAPBPSAZ-UHFFFAOYSA-N
XLogP16.74
TPSA228.42 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds15
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001538.42
LogP ≤ 516.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl 4-bromopyrrolo[2,3-b]pyridine-1-carboxylate;bis(1-[1-(3-methoxyphenyl)ethyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]imidazol-2-one);1-[1-(3-methoxyphenyl)ethyl]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazol-2-one with MolForge

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Related Compounds

5-bromo-2-fluoropyridine;2-(6-fluoro-3-pyridinyl)-5-methoxy-1H-indole;2-(6-imidazol-1-yl-3-pyridinyl)-5-methoxy-1H-indole;[5-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
CID 158476561
3-bromo-1H-pyrrolo[2,3-b]pyridine;tert-butyl 3-bromopyrrolo[2,3-b]pyridine-1-carboxylate;3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine
CID 158563616
CID 158664099
CID 158664099
CID 158997331
CID 158997331
CID 159240186
CID 159240186
tert-butyl 6-bromo-3-[[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 6-(3-methoxyphenyl)-3-[[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;N-[[6-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-4-methylbenzenesulfonamide
CID 160401388
8-[Bis(4-methoxyphenyl)-phenylmethyl]-11-bromo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;tert-butyl 11-(2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate;methane;11-(2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 160714160
CID 160913113
CID 160913113
N-(2-bromophenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-[4-[2-(ethylamino)ethyl]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-(4-methoxy-2-methylphenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-[4-[2-(methylamino)ethyl]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
CID 161174095
tert-butyl 6-bromo-3-(iodomethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 6-bromo-3-[[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 6-(3-methoxyphenyl)-3-[[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;N-[[6-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-4-methylbenzenesulfonamide
CID 161434131
4-bromo-1H-pyrrolo[2,3-b]pyridine;bis(1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]imidazol-2-one);1-[(3-methoxyphenyl)methyl]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazol-2-one
CID 161641654
2-Bromopyridine;2-(4-methoxyphenyl)-10-pyridin-2-yl-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene;2-(4-methoxyphenyl)-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 168383475

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-bromopyrrolo[2,3-b]pyridine-1-carboxylate;bis(1-[1-(3-methoxyphenyl)ethyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]imidazol-2-one);1-[1-(3-methoxyphenyl)ethyl]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazol-2-one?
The IUPAC name of tert-butyl 4-bromopyrrolo[2,3-b]pyridine-1-carboxylate;bis(1-[1-(3-methoxyphenyl)ethyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]imidazol-2-one);1-[1-(3-methoxyphenyl)ethyl]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazol-2-one (CID 160667430) is tert-butyl 4-bromopyrrolo[2,3-b]pyridine-1-carboxylate;bis(1-[1-(3-methoxyphenyl)ethyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]imidazol-2-one);1-[1-(3-methoxyphenyl)ethyl]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazol-2-one.
What is the SMILES notation for tert-butyl 4-bromopyrrolo[2,3-b]pyridine-1-carboxylate;bis(1-[1-(3-methoxyphenyl)ethyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]imidazol-2-one);1-[1-(3-methoxyphenyl)ethyl]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazol-2-one?
The canonical SMILES for tert-butyl 4-bromopyrrolo[2,3-b]pyridine-1-carboxylate;bis(1-[1-(3-methoxyphenyl)ethyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]imidazol-2-one);1-[1-(3-methoxyphenyl)ethyl]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazol-2-one is CC(C)(C)OC(=O)n1ccc2c(Br)ccnc21.COc1cccc(C(C)n2ccn(-c3ccc(-c4ccnc5[nH]ccc45)cc3)c2=O)c1.COc1cccc(C(C)n2ccn(-c3ccc(-c4ccnc5[nH]ccc45)cc3)c2=O)c1.COc1cccc(C(C)n2ccn(-c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)c2=O)c1.
What is the InChIKey of tert-butyl 4-bromopyrrolo[2,3-b]pyridine-1-carboxylate;bis(1-[1-(3-methoxyphenyl)ethyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]imidazol-2-one);1-[1-(3-methoxyphenyl)ethyl]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazol-2-one?
The InChIKey is RMMIXJIAPBPSAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H22N4O2.C24H29BN2O4.C12H13BrN2O2/c2*1-17(19-4-3-5-21(16-19)31-2)28-14-15-29(25(28)30)20-8-6-18(7-9-20)22-10-12-26-24-23(22)11-13-27-24;1-17(18-8-7-9-21(16-18)29-6)26-14-15-27(22(26)28)20-12-10-19(11-13-20)25-30-23(2,3)24(4,5)31-25;1-12(2,3)17-11(16)15-7-5-8-9(13)4-6-14-10(8)15/h2*3-17H,1-2H3,(H,26,27);7-17H,1-6H3;4-7H,1-3H3.
What are the key properties of tert-butyl 4-bromopyrrolo[2,3-b]pyridine-1-carboxylate;bis(1-[1-(3-methoxyphenyl)ethyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]imidazol-2-one);1-[1-(3-methoxyphenyl)ethyl]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazol-2-one?
tert-butyl 4-bromopyrrolo[2,3-b]pyridine-1-carboxylate;bis(1-[1-(3-methoxyphenyl)ethyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]imidazol-2-one);1-[1-(3-methoxyphenyl)ethyl]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazol-2-one has a molecular weight of 1538.42 g/mol, XLogP of 16.74, 15 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-bromopyrrolo[2,3-b]pyridine-1-carboxylate;bis(1-[1-(3-methoxyphenyl)ethyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]imidazol-2-one);1-[1-(3-methoxyphenyl)ethyl]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazol-2-one is sourced from PubChem (CID 160667430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).