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;2-phenylethanimidamide

About 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;2-phenylethanimidamide

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;2-phenylethanimidamide (PubChem CID 158905287) has the molecular formula C62H70IN10O8Si2- and a molecular weight of 1266.38 g/mol. Its IUPAC name is 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;2-phenylethanimidamide.

Molecular Properties

Compound Name	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;2-phenylethanimidamide
PubChem CID	158905287
Molecular Formula	C62H70IN10O8Si2-
Molecular Weight	1266.38 g/mol
Exact Mass	1265.40
IUPAC Name	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;2-phenylethanimidamide
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.O=C([O-])O.[H]/N=C(\N)Cc1ccccc1.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)/p-1
InChIKey	JFYSVAQBNOGRLQ-UHFFFAOYSA-M
XLogP	12.47
TPSA	270.00 Å²
H-Bond Donors	4
H-Bond Acceptors	15
Rotatable Bonds	6
Heavy Atoms	83
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1266.38
LogP ≤ 5	12.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 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;2-phenylethanimidamide?

The IUPAC name of 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;2-phenylethanimidamide (CID 158905287) is 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;2-phenylethanimidamide.

What is the SMILES notation for 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;2-phenylethanimidamide?

The canonical SMILES for 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;2-phenylethanimidamide 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.O=C([O-])O.[H]/N=C(\N)Cc1ccccc1.c1ccc(Cc2nccc(-c3c[nH]c4ccncc34)n2)cc1.

What is the InChIKey of 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;2-phenylethanimidamide?

The InChIKey is JFYSVAQBNOGRLQ-UHFFFAOYSA-M. 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)/p-1.

What are the key properties of 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;2-phenylethanimidamide?

Where does this data come from?

All data for 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;2-phenylethanimidamide is sourced from PubChem (CID 158905287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).