tert-butyl 3-iodopyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 3-(3-trimethylsilylprop-2-ynoyl)pyrrolo[2,3-c]pyridine-1-carboxylate;carbon monoxide;ethynyl(trimethyl)silane;N-phenyl-4-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine

C53H58IN9O6Si2 — CID 157407439

About tert-butyl 3-iodopyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 3-(3-trimethylsilylprop-2-ynoyl)pyrrolo[2,3-c]pyridine-1-carboxylate;carbon monoxide;ethynyl(trimethyl)silane;N-phenyl-4-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine

tert-butyl 3-iodopyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 3-(3-trimethylsilylprop-2-ynoyl)pyrrolo[2,3-c]pyridine-1-carboxylate;carbon monoxide;ethynyl(trimethyl)silane;N-phenyl-4-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine (PubChem CID 157407439) has the molecular formula C53H58IN9O6Si2 and a molecular weight of 1100.18 g/mol. Its IUPAC name is tert-butyl 3-iodopyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 3-(3-trimethylsilylprop-2-ynoyl)pyrrolo[2,3-c]pyridine-1-carboxylate;carbon monoxide;ethynyl(trimethyl)silane;N-phenyl-4-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: tert-butyl 3-iodopyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 3-(3-trimethylsilylprop-2-ynoyl)pyrrolo[2,3-c]pyridine-1-carboxylate;carbon monoxide;ethynyl(trimethyl)silane;N-phenyl-4-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine
• PubChem CID: 157407439
• Molecular Formula: C53H58IN9O6Si2
• Molecular Weight: 1100.18 g/mol
• Exact Mass: 1099.31
• IUPAC Name: tert-butyl 3-iodopyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 3-(3-trimethylsilylprop-2-ynoyl)pyrrolo[2,3-c]pyridine-1-carboxylate;carbon monoxide;ethynyl(trimethyl)silane;N-phenyl-4-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine
• SMILES: C#C[Si](C)(C)C.CC(C)(C)OC(=O)n1cc(C(=O)C#C[Si](C)(C)C)c2ccncc21.CC(C)(C)OC(=O)n1cc(I)c2ccncc21.[C-]#[O+].c1ccc(Nc2nccc(-c3c[nH]c4cnccc34)n2)cc1
• InChI: InChI=1S/C18H22N2O3Si.C17H13N5.C12H13IN2O2.C5H10Si.CO/c1-18(2,3)23-17(22)20-12-14(13-7-9-19-11-15(13)20)16(21)8-10-24(4,5)6;1-2-4-12(5-3-1)21-17-19-9-7-15(22-17)14-10-20-16-11-18-8-6-13(14)16;1-12(2,3)17-11(16)15-7-9(13)8-4-5-14-6-10(8)15;1-5-6(2,3)4;1-2/h7,9,11-12H,1-6H3;1-11,20H,(H,19,21,22);4-7H,1-3H3;1H,2-4H3
• InChIKey: BNWRZRYWEUANFP-UHFFFAOYSA-N
• XLogP: 12.53
• TPSA: 191.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1100.18
LogP ≤ 5	12.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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 tert-butyl 3-iodopyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 3-(3-trimethylsilylprop-2-ynoyl)pyrrolo[2,3-c]pyridine-1-carboxylate;carbon monoxide;ethynyl(trimethyl)silane;N-phenyl-4-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine?

The IUPAC name of tert-butyl 3-iodopyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 3-(3-trimethylsilylprop-2-ynoyl)pyrrolo[2,3-c]pyridine-1-carboxylate;carbon monoxide;ethynyl(trimethyl)silane;N-phenyl-4-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine (CID 157407439) is tert-butyl 3-iodopyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 3-(3-trimethylsilylprop-2-ynoyl)pyrrolo[2,3-c]pyridine-1-carboxylate;carbon monoxide;ethynyl(trimethyl)silane;N-phenyl-4-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine.

What is the SMILES notation for tert-butyl 3-iodopyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 3-(3-trimethylsilylprop-2-ynoyl)pyrrolo[2,3-c]pyridine-1-carboxylate;carbon monoxide;ethynyl(trimethyl)silane;N-phenyl-4-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine?

The canonical SMILES for tert-butyl 3-iodopyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 3-(3-trimethylsilylprop-2-ynoyl)pyrrolo[2,3-c]pyridine-1-carboxylate;carbon monoxide;ethynyl(trimethyl)silane;N-phenyl-4-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine is C#C[Si](C)(C)C.CC(C)(C)OC(=O)n1cc(C(=O)C#C[Si](C)(C)C)c2ccncc21.CC(C)(C)OC(=O)n1cc(I)c2ccncc21.[C-]#[O+].c1ccc(Nc2nccc(-c3c[nH]c4cnccc34)n2)cc1.

What is the InChIKey of tert-butyl 3-iodopyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 3-(3-trimethylsilylprop-2-ynoyl)pyrrolo[2,3-c]pyridine-1-carboxylate;carbon monoxide;ethynyl(trimethyl)silane;N-phenyl-4-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine?

The InChIKey is BNWRZRYWEUANFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3Si.C17H13N5.C12H13IN2O2.C5H10Si.CO/c1-18(2,3)23-17(22)20-12-14(13-7-9-19-11-15(13)20)16(21)8-10-24(4,5)6;1-2-4-12(5-3-1)21-17-19-9-7-15(22-17)14-10-20-16-11-18-8-6-13(14)16;1-12(2,3)17-11(16)15-7-9(13)8-4-5-14-6-10(8)15;1-5-6(2,3)4;1-2/h7,9,11-12H,1-6H3;1-11,20H,(H,19,21,22);4-7H,1-3H3;1H,2-4H3;.

What are the key properties of tert-butyl 3-iodopyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 3-(3-trimethylsilylprop-2-ynoyl)pyrrolo[2,3-c]pyridine-1-carboxylate;carbon monoxide;ethynyl(trimethyl)silane;N-phenyl-4-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine?

tert-butyl 3-iodopyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 3-(3-trimethylsilylprop-2-ynoyl)pyrrolo[2,3-c]pyridine-1-carboxylate;carbon monoxide;ethynyl(trimethyl)silane;N-phenyl-4-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine has a molecular weight of 1100.18 g/mol, XLogP of 12.53, 4 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-iodopyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 3-(3-trimethylsilylprop-2-ynoyl)pyrrolo[2,3-c]pyridine-1-carboxylate;carbon monoxide;ethynyl(trimethyl)silane;N-phenyl-4-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 157407439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).