(1-amino-2-phenylethylidene)azanium;3-(2-benzylpyrimidin-4-yl)-1H-pyrrolo[3,2-c]pyridine;tert-butyl 3-iodopyrrolo[3,2-c]pyridine-1-carboxylate;tert-butyl 3-(3-trimethylsilylprop-2-ynoyl)pyrrolo[3,2-c]pyridine-1-carboxylate;ethynyl(trimethyl)silane;hydrogen carbonate

C62H71IN10O8Si2 — CID 158905288

About (1-amino-2-phenylethylidene)azanium;3-(2-benzylpyrimidin-4-yl)-1H-pyrrolo[3,2-c]pyridine;tert-butyl 3-iodopyrrolo[3,2-c]pyridine-1-carboxylate;tert-butyl 3-(3-trimethylsilylprop-2-ynoyl)pyrrolo[3,2-c]pyridine-1-carboxylate;ethynyl(trimethyl)silane;hydrogen carbonate

(1-amino-2-phenylethylidene)azanium;3-(2-benzylpyrimidin-4-yl)-1H-pyrrolo[3,2-c]pyridine;tert-butyl 3-iodopyrrolo[3,2-c]pyridine-1-carboxylate;tert-butyl 3-(3-trimethylsilylprop-2-ynoyl)pyrrolo[3,2-c]pyridine-1-carboxylate;ethynyl(trimethyl)silane;hydrogen carbonate (PubChem CID 158905288) has the molecular formula C62H71IN10O8Si2 and a molecular weight of 1267.39 g/mol. Its IUPAC name is (1-amino-2-phenylethylidene)azanium;3-(2-benzylpyrimidin-4-yl)-1H-pyrrolo[3,2-c]pyridine;tert-butyl 3-iodopyrrolo[3,2-c]pyridine-1-carboxylate;tert-butyl 3-(3-trimethylsilylprop-2-ynoyl)pyrrolo[3,2-c]pyridine-1-carboxylate;ethynyl(trimethyl)silane;hydrogen carbonate.

Molecular Properties

• Compound Name: (1-amino-2-phenylethylidene)azanium;3-(2-benzylpyrimidin-4-yl)-1H-pyrrolo[3,2-c]pyridine;tert-butyl 3-iodopyrrolo[3,2-c]pyridine-1-carboxylate;tert-butyl 3-(3-trimethylsilylprop-2-ynoyl)pyrrolo[3,2-c]pyridine-1-carboxylate;ethynyl(trimethyl)silane;hydrogen carbonate
• PubChem CID: 158905288
• Molecular Formula: C62H71IN10O8Si2
• Molecular Weight: 1267.39 g/mol
• Exact Mass: 1266.40
• IUPAC Name: (1-amino-2-phenylethylidene)azanium;3-(2-benzylpyrimidin-4-yl)-1H-pyrrolo[3,2-c]pyridine;tert-butyl 3-iodopyrrolo[3,2-c]pyridine-1-carboxylate;tert-butyl 3-(3-trimethylsilylprop-2-ynoyl)pyrrolo[3,2-c]pyridine-1-carboxylate;ethynyl(trimethyl)silane;hydrogen carbonate
• SMILES: C#C[Si](C)(C)C.CC(C)(C)OC(=O)n1cc(C(=O)C#C[Si](C)(C)C)c2cnccc21.CC(C)(C)OC(=O)n1cc(I)c2cnccc21.NC(=[NH2+])Cc1ccccc1.O=C([O-])O.c1ccc(Cc2nccc(-c3c[nH]c4ccncc34)n2)cc1
• InChI: InChI=1S/C18H14N4.C18H22N2O3Si.C12H13IN2O2.C8H10N2.C5H10Si.CH2O3/c1-2-4-13(5-3-1)10-18-20-9-7-17(22-18)15-12-21-16-6-8-19-11-14(15)16;1-18(2,3)23-17(22)20-12-14(13-11-19-9-7-15(13)20)16(21)8-10-24(4,5)6;1-12(2,3)17-11(16)15-7-9(13)8-6-14-5-4-10(8)15;9-8(10)6-7-4-2-1-3-5-7;1-5-6(2,3)4;2-1(3)4/h1-9,11-12,21H,10H2;7,9,11-12H,1-6H3;4-7H,1-3H3;1-5H,6H2,(H3,9,10);1H,2-4H3;(H2,2,3,4)
• InChIKey: JFYSVAQBNOGRLQ-UHFFFAOYSA-N
• XLogP: 10.65
• TPSA: 271.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1267.39
LogP ≤ 5	10.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1-amino-2-phenylethylidene)azanium;3-(2-benzylpyrimidin-4-yl)-1H-pyrrolo[3,2-c]pyridine;tert-butyl 3-iodopyrrolo[3,2-c]pyridine-1-carboxylate;tert-butyl 3-(3-trimethylsilylprop-2-ynoyl)pyrrolo[3,2-c]pyridine-1-carboxylate;ethynyl(trimethyl)silane;hydrogen carbonate?

The IUPAC name of (1-amino-2-phenylethylidene)azanium;3-(2-benzylpyrimidin-4-yl)-1H-pyrrolo[3,2-c]pyridine;tert-butyl 3-iodopyrrolo[3,2-c]pyridine-1-carboxylate;tert-butyl 3-(3-trimethylsilylprop-2-ynoyl)pyrrolo[3,2-c]pyridine-1-carboxylate;ethynyl(trimethyl)silane;hydrogen carbonate (CID 158905288) is (1-amino-2-phenylethylidene)azanium;3-(2-benzylpyrimidin-4-yl)-1H-pyrrolo[3,2-c]pyridine;tert-butyl 3-iodopyrrolo[3,2-c]pyridine-1-carboxylate;tert-butyl 3-(3-trimethylsilylprop-2-ynoyl)pyrrolo[3,2-c]pyridine-1-carboxylate;ethynyl(trimethyl)silane;hydrogen carbonate.

What is the SMILES notation for (1-amino-2-phenylethylidene)azanium;3-(2-benzylpyrimidin-4-yl)-1H-pyrrolo[3,2-c]pyridine;tert-butyl 3-iodopyrrolo[3,2-c]pyridine-1-carboxylate;tert-butyl 3-(3-trimethylsilylprop-2-ynoyl)pyrrolo[3,2-c]pyridine-1-carboxylate;ethynyl(trimethyl)silane;hydrogen carbonate?

The canonical SMILES for (1-amino-2-phenylethylidene)azanium;3-(2-benzylpyrimidin-4-yl)-1H-pyrrolo[3,2-c]pyridine;tert-butyl 3-iodopyrrolo[3,2-c]pyridine-1-carboxylate;tert-butyl 3-(3-trimethylsilylprop-2-ynoyl)pyrrolo[3,2-c]pyridine-1-carboxylate;ethynyl(trimethyl)silane;hydrogen carbonate is C#C[Si](C)(C)C.CC(C)(C)OC(=O)n1cc(C(=O)C#C[Si](C)(C)C)c2cnccc21.CC(C)(C)OC(=O)n1cc(I)c2cnccc21.NC(=[NH2+])Cc1ccccc1.O=C([O-])O.c1ccc(Cc2nccc(-c3c[nH]c4ccncc34)n2)cc1.

What is the InChIKey of (1-amino-2-phenylethylidene)azanium;3-(2-benzylpyrimidin-4-yl)-1H-pyrrolo[3,2-c]pyridine;tert-butyl 3-iodopyrrolo[3,2-c]pyridine-1-carboxylate;tert-butyl 3-(3-trimethylsilylprop-2-ynoyl)pyrrolo[3,2-c]pyridine-1-carboxylate;ethynyl(trimethyl)silane;hydrogen carbonate?

The InChIKey is JFYSVAQBNOGRLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4.C18H22N2O3Si.C12H13IN2O2.C8H10N2.C5H10Si.CH2O3/c1-2-4-13(5-3-1)10-18-20-9-7-17(22-18)15-12-21-16-6-8-19-11-14(15)16;1-18(2,3)23-17(22)20-12-14(13-11-19-9-7-15(13)20)16(21)8-10-24(4,5)6;1-12(2,3)17-11(16)15-7-9(13)8-6-14-5-4-10(8)15;9-8(10)6-7-4-2-1-3-5-7;1-5-6(2,3)4;2-1(3)4/h1-9,11-12,21H,10H2;7,9,11-12H,1-6H3;4-7H,1-3H3;1-5H,6H2,(H3,9,10);1H,2-4H3;(H2,2,3,4).

What are the key properties of (1-amino-2-phenylethylidene)azanium;3-(2-benzylpyrimidin-4-yl)-1H-pyrrolo[3,2-c]pyridine;tert-butyl 3-iodopyrrolo[3,2-c]pyridine-1-carboxylate;tert-butyl 3-(3-trimethylsilylprop-2-ynoyl)pyrrolo[3,2-c]pyridine-1-carboxylate;ethynyl(trimethyl)silane;hydrogen carbonate?

(1-amino-2-phenylethylidene)azanium;3-(2-benzylpyrimidin-4-yl)-1H-pyrrolo[3,2-c]pyridine;tert-butyl 3-iodopyrrolo[3,2-c]pyridine-1-carboxylate;tert-butyl 3-(3-trimethylsilylprop-2-ynoyl)pyrrolo[3,2-c]pyridine-1-carboxylate;ethynyl(trimethyl)silane;hydrogen carbonate has a molecular weight of 1267.39 g/mol, XLogP of 10.65, 6 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1-amino-2-phenylethylidene)azanium;3-(2-benzylpyrimidin-4-yl)-1H-pyrrolo[3,2-c]pyridine;tert-butyl 3-iodopyrrolo[3,2-c]pyridine-1-carboxylate;tert-butyl 3-(3-trimethylsilylprop-2-ynoyl)pyrrolo[3,2-c]pyridine-1-carboxylate;ethynyl(trimethyl)silane;hydrogen carbonate is sourced from PubChem (CID 158905288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).