tert-butyl 4-bromopyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 4-(2-isocyano-5-methoxycarbonylphenyl)pyrrolo[2,3-c]pyridine-1-carboxylate;1-(1H-imidazo[4,5-b]pyridin-5-yl)-N,N-dimethylpiperidin-4-amine;methyl 4-isocyano-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;oxolane-2,5-dione;N,N,N',N'-tetramethylmethanediamine

C70H87BBrN13O13 — CID 159011177

About tert-butyl 4-bromopyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 4-(2-isocyano-5-methoxycarbonylphenyl)pyrrolo[2,3-c]pyridine-1-carboxylate;1-(1H-imidazo[4,5-b]pyridin-5-yl)-N,N-dimethylpiperidin-4-amine;methyl 4-isocyano-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;oxolane-2,5-dione;N,N,N',N'-tetramethylmethanediamine

tert-butyl 4-bromopyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 4-(2-isocyano-5-methoxycarbonylphenyl)pyrrolo[2,3-c]pyridine-1-carboxylate;1-(1H-imidazo[4,5-b]pyridin-5-yl)-N,N-dimethylpiperidin-4-amine;methyl 4-isocyano-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;oxolane-2,5-dione;N,N,N',N'-tetramethylmethanediamine (PubChem CID 159011177) has the molecular formula C70H87BBrN13O13 and a molecular weight of 1409.26 g/mol. Its IUPAC name is tert-butyl 4-bromopyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 4-(2-isocyano-5-methoxycarbonylphenyl)pyrrolo[2,3-c]pyridine-1-carboxylate;1-(1H-imidazo[4,5-b]pyridin-5-yl)-N,N-dimethylpiperidin-4-amine;methyl 4-isocyano-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;oxolane-2,5-dione;N,N,N',N'-tetramethylmethanediamine.

Molecular Properties

• Compound Name: tert-butyl 4-bromopyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 4-(2-isocyano-5-methoxycarbonylphenyl)pyrrolo[2,3-c]pyridine-1-carboxylate;1-(1H-imidazo[4,5-b]pyridin-5-yl)-N,N-dimethylpiperidin-4-amine;methyl 4-isocyano-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;oxolane-2,5-dione;N,N,N',N'-tetramethylmethanediamine
• PubChem CID: 159011177
• Molecular Formula: C70H87BBrN13O13
• Molecular Weight: 1409.26 g/mol
• Exact Mass: 1407.58
• IUPAC Name: tert-butyl 4-bromopyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 4-(2-isocyano-5-methoxycarbonylphenyl)pyrrolo[2,3-c]pyridine-1-carboxylate;1-(1H-imidazo[4,5-b]pyridin-5-yl)-N,N-dimethylpiperidin-4-amine;methyl 4-isocyano-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;oxolane-2,5-dione;N,N,N',N'-tetramethylmethanediamine
• SMILES: CC(C)(C)OC(=O)n1ccc2c(Br)cncc21.CN(C)C1CCN(c2ccc3[nH]cnc3n2)CC1.CN(C)CN(C)C.O=C1CCC(=O)O1.[C-]#[N+]c1ccc(C(=O)OC)cc1-c1cncc2c1ccn2C(=O)OC(C)(C)C.[C-]#[N+]c1ccc(C(=O)OC)cc1B1OC(C)(C)C(C)(C)O1
• InChI: InChI=1S/C21H19N3O4.C15H18BNO4.C13H19N5.C12H13BrN2O2.C5H14N2.C4H4O3/c1-21(2,3)28-20(26)24-9-8-14-16(11-23-12-18(14)24)15-10-13(19(25)27-5)6-7-17(15)22-4;1-14(2)15(3,4)21-16(20-14)11-9-10(13(18)19-6)7-8-12(11)17-5;1-17(2)10-5-7-18(8-6-10)12-4-3-11-13(16-12)15-9-14-11;1-12(2,3)17-11(16)15-5-4-8-9(13)6-14-7-10(8)15;1-6(2)5-7(3)4;5-3-1-2-4(6)7-3/h6-12H,1-3,5H3;7-9H,1-4,6H3;3-4,9-10H,5-8H2,1-2H3,(H,14,15,16);4-7H,1-3H3;5H2,1-4H3;1-2H2
• InChIKey: JSMVQHKWJQIBDC-UHFFFAOYSA-N
• XLogP: 12.13
• TPSA: 265.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 23
• Rotatable Bonds: 8
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1409.26
LogP ≤ 5	12.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-bromopyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 4-(2-isocyano-5-methoxycarbonylphenyl)pyrrolo[2,3-c]pyridine-1-carboxylate;1-(1H-imidazo[4,5-b]pyridin-5-yl)-N,N-dimethylpiperidin-4-amine;methyl 4-isocyano-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;oxolane-2,5-dione;N,N,N',N'-tetramethylmethanediamine?

The IUPAC name of tert-butyl 4-bromopyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 4-(2-isocyano-5-methoxycarbonylphenyl)pyrrolo[2,3-c]pyridine-1-carboxylate;1-(1H-imidazo[4,5-b]pyridin-5-yl)-N,N-dimethylpiperidin-4-amine;methyl 4-isocyano-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;oxolane-2,5-dione;N,N,N',N'-tetramethylmethanediamine (CID 159011177) is tert-butyl 4-bromopyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 4-(2-isocyano-5-methoxycarbonylphenyl)pyrrolo[2,3-c]pyridine-1-carboxylate;1-(1H-imidazo[4,5-b]pyridin-5-yl)-N,N-dimethylpiperidin-4-amine;methyl 4-isocyano-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;oxolane-2,5-dione;N,N,N',N'-tetramethylmethanediamine.

What is the SMILES notation for tert-butyl 4-bromopyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 4-(2-isocyano-5-methoxycarbonylphenyl)pyrrolo[2,3-c]pyridine-1-carboxylate;1-(1H-imidazo[4,5-b]pyridin-5-yl)-N,N-dimethylpiperidin-4-amine;methyl 4-isocyano-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;oxolane-2,5-dione;N,N,N',N'-tetramethylmethanediamine?

The canonical SMILES for tert-butyl 4-bromopyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 4-(2-isocyano-5-methoxycarbonylphenyl)pyrrolo[2,3-c]pyridine-1-carboxylate;1-(1H-imidazo[4,5-b]pyridin-5-yl)-N,N-dimethylpiperidin-4-amine;methyl 4-isocyano-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;oxolane-2,5-dione;N,N,N',N'-tetramethylmethanediamine is CC(C)(C)OC(=O)n1ccc2c(Br)cncc21.CN(C)C1CCN(c2ccc3[nH]cnc3n2)CC1.CN(C)CN(C)C.O=C1CCC(=O)O1.[C-]#[N+]c1ccc(C(=O)OC)cc1-c1cncc2c1ccn2C(=O)OC(C)(C)C.[C-]#[N+]c1ccc(C(=O)OC)cc1B1OC(C)(C)C(C)(C)O1.

What is the InChIKey of tert-butyl 4-bromopyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 4-(2-isocyano-5-methoxycarbonylphenyl)pyrrolo[2,3-c]pyridine-1-carboxylate;1-(1H-imidazo[4,5-b]pyridin-5-yl)-N,N-dimethylpiperidin-4-amine;methyl 4-isocyano-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;oxolane-2,5-dione;N,N,N',N'-tetramethylmethanediamine?

The InChIKey is JSMVQHKWJQIBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4.C15H18BNO4.C13H19N5.C12H13BrN2O2.C5H14N2.C4H4O3/c1-21(2,3)28-20(26)24-9-8-14-16(11-23-12-18(14)24)15-10-13(19(25)27-5)6-7-17(15)22-4;1-14(2)15(3,4)21-16(20-14)11-9-10(13(18)19-6)7-8-12(11)17-5;1-17(2)10-5-7-18(8-6-10)12-4-3-11-13(16-12)15-9-14-11;1-12(2,3)17-11(16)15-5-4-8-9(13)6-14-7-10(8)15;1-6(2)5-7(3)4;5-3-1-2-4(6)7-3/h6-12H,1-3,5H3;7-9H,1-4,6H3;3-4,9-10H,5-8H2,1-2H3,(H,14,15,16);4-7H,1-3H3;5H2,1-4H3;1-2H2.

What are the key properties of tert-butyl 4-bromopyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 4-(2-isocyano-5-methoxycarbonylphenyl)pyrrolo[2,3-c]pyridine-1-carboxylate;1-(1H-imidazo[4,5-b]pyridin-5-yl)-N,N-dimethylpiperidin-4-amine;methyl 4-isocyano-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;oxolane-2,5-dione;N,N,N',N'-tetramethylmethanediamine?

tert-butyl 4-bromopyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 4-(2-isocyano-5-methoxycarbonylphenyl)pyrrolo[2,3-c]pyridine-1-carboxylate;1-(1H-imidazo[4,5-b]pyridin-5-yl)-N,N-dimethylpiperidin-4-amine;methyl 4-isocyano-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;oxolane-2,5-dione;N,N,N',N'-tetramethylmethanediamine has a molecular weight of 1409.26 g/mol, XLogP of 12.13, 8 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-bromopyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 4-(2-isocyano-5-methoxycarbonylphenyl)pyrrolo[2,3-c]pyridine-1-carboxylate;1-(1H-imidazo[4,5-b]pyridin-5-yl)-N,N-dimethylpiperidin-4-amine;methyl 4-isocyano-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;oxolane-2,5-dione;N,N,N',N'-tetramethylmethanediamine is sourced from PubChem (CID 159011177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).