tert-butyl (2S)-2-[4-(4-bromophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]-4-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]pyrrolidine-1-carboxylate

C39H39BrN8O3 — CID 166344266

IUPACtert-butyl (2S)-2-[4-(4-bromophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]-4-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(n2cc(Cn3c(-c4ccccc4)cc4ccccc43)nn2)C[C@H]1C(=O)N1CCc2[nH]cnc2C1c1ccc(Br)cc1
InChIInChI=1S/C39H39BrN8O3/c1-39(2,3)51-38(50)47-23-30(20-34(47)37(49)45-18-17-31-35(42-24-41-31)36(45)26-13-15-28(40)16-14-26)48-22-29(43-44-48)21-46-32-12-8-7-11-27(32)19-33(46)25-9-5-4-6-10-25/h4-16,19,22,24,30,34,36H,17-18,20-21,23H2,1-3H3,(H,41,42)/t30?,34-,36?/m0/s1
InChIKeyVVPUTQSAYKDZNA-DDBWYUMFSA-N
MW747.70 g/mol
LogP7.16
Rot. Bonds6

About tert-butyl (2S)-2-[4-(4-bromophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]-4-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[4-(4-bromophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]-4-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]pyrrolidine-1-carboxylate (PubChem CID 166344266) has the molecular formula C39H39BrN8O3 and a molecular weight of 747.70 g/mol. Its IUPAC name is tert-butyl (2S)-2-[4-(4-bromophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]-4-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[4-(4-bromophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]-4-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]pyrrolidine-1-carboxylate
PubChem CID166344266
Molecular FormulaC39H39BrN8O3
Molecular Weight747.70 g/mol
Exact Mass746.23
IUPAC Nametert-butyl (2S)-2-[4-(4-bromophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]-4-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(n2cc(Cn3c(-c4ccccc4)cc4ccccc43)nn2)C[C@H]1C(=O)N1CCc2[nH]cnc2C1c1ccc(Br)cc1
InChIInChI=1S/C39H39BrN8O3/c1-39(2,3)51-38(50)47-23-30(20-34(47)37(49)45-18-17-31-35(42-24-41-31)36(45)26-13-15-28(40)16-14-26)48-22-29(43-44-48)21-46-32-12-8-7-11-27(32)19-33(46)25-9-5-4-6-10-25/h4-16,19,22,24,30,34,36H,17-18,20-21,23H2,1-3H3,(H,41,42)/t30?,34-,36?/m0/s1
InChIKeyVVPUTQSAYKDZNA-DDBWYUMFSA-N
XLogP7.16
TPSA114.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.70
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl (2S)-2-[4-(4-bromophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]-4-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[4-(4-bromophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]-4-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[4-(4-bromophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]-4-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]pyrrolidine-1-carboxylate (CID 166344266) is tert-butyl (2S)-2-[4-(4-bromophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]-4-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[4-(4-bromophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]-4-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[4-(4-bromophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]-4-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(n2cc(Cn3c(-c4ccccc4)cc4ccccc43)nn2)C[C@H]1C(=O)N1CCc2[nH]cnc2C1c1ccc(Br)cc1.
What is the InChIKey of tert-butyl (2S)-2-[4-(4-bromophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]-4-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]pyrrolidine-1-carboxylate?
The InChIKey is VVPUTQSAYKDZNA-DDBWYUMFSA-N. The full InChI is InChI=1S/C39H39BrN8O3/c1-39(2,3)51-38(50)47-23-30(20-34(47)37(49)45-18-17-31-35(42-24-41-31)36(45)26-13-15-28(40)16-14-26)48-22-29(43-44-48)21-46-32-12-8-7-11-27(32)19-33(46)25-9-5-4-6-10-25/h4-16,19,22,24,30,34,36H,17-18,20-21,23H2,1-3H3,(H,41,42)/t30?,34-,36?/m0/s1.
What are the key properties of tert-butyl (2S)-2-[4-(4-bromophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]-4-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[4-(4-bromophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]-4-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 747.70 g/mol, XLogP of 7.16, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[4-(4-bromophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]-4-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 166344266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).