N-[5-[4-[tert-butyl(dimethyl)silyl]oxy-1-(4,6-dichloropyrimidin-5-yl)-1-oxobutan-2-yl]-1-(2-methoxyphenyl)indol-7-yl]cyclopropanecarboxamide

C33H38Cl2N4O4Si — CID 123341085

About N-[5-[4-[tert-butyl(dimethyl)silyl]oxy-1-(4,6-dichloropyrimidin-5-yl)-1-oxobutan-2-yl]-1-(2-methoxyphenyl)indol-7-yl]cyclopropanecarboxamide

N-[5-[4-[tert-butyl(dimethyl)silyl]oxy-1-(4,6-dichloropyrimidin-5-yl)-1-oxobutan-2-yl]-1-(2-methoxyphenyl)indol-7-yl]cyclopropanecarboxamide (PubChem CID 123341085) has the molecular formula C33H38Cl2N4O4Si and a molecular weight of 653.68 g/mol. Its IUPAC name is N-[5-[4-[tert-butyl(dimethyl)silyl]oxy-1-(4,6-dichloropyrimidin-5-yl)-1-oxobutan-2-yl]-1-(2-methoxyphenyl)indol-7-yl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[5-[4-[tert-butyl(dimethyl)silyl]oxy-1-(4,6-dichloropyrimidin-5-yl)-1-oxobutan-2-yl]-1-(2-methoxyphenyl)indol-7-yl]cyclopropanecarboxamide
• PubChem CID: 123341085
• Molecular Formula: C33H38Cl2N4O4Si
• Molecular Weight: 653.68 g/mol
• Exact Mass: 652.20
• IUPAC Name: N-[5-[4-[tert-butyl(dimethyl)silyl]oxy-1-(4,6-dichloropyrimidin-5-yl)-1-oxobutan-2-yl]-1-(2-methoxyphenyl)indol-7-yl]cyclopropanecarboxamide
• SMILES: COc1ccccc1-n1ccc2cc(C(CCO[Si](C)(C)C(C)(C)C)C(=O)c3c(Cl)ncnc3Cl)cc(NC(=O)C3CC3)c21
• InChI: InChI=1S/C33H38Cl2N4O4Si/c1-33(2,3)44(5,6)43-16-14-23(29(40)27-30(34)36-19-37-31(27)35)22-17-21-13-15-39(25-9-7-8-10-26(25)42-4)28(21)24(18-22)38-32(41)20-11-12-20/h7-10,13,15,17-20,23H,11-12,14,16H2,1-6H3,(H,38,41)
• InChIKey: YPJOTDBPIWMJMT-UHFFFAOYSA-N
• XLogP: 8.46
• TPSA: 95.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.68
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[tert-butyl(dimethyl)silyl]oxy-1-(4,6-dichloropyrimidin-5-yl)-1-oxobutan-2-yl]-1-(2-methoxyphenyl)indol-7-yl]cyclopropanecarboxamide?

The IUPAC name of N-[5-[4-[tert-butyl(dimethyl)silyl]oxy-1-(4,6-dichloropyrimidin-5-yl)-1-oxobutan-2-yl]-1-(2-methoxyphenyl)indol-7-yl]cyclopropanecarboxamide (CID 123341085) is N-[5-[4-[tert-butyl(dimethyl)silyl]oxy-1-(4,6-dichloropyrimidin-5-yl)-1-oxobutan-2-yl]-1-(2-methoxyphenyl)indol-7-yl]cyclopropanecarboxamide.

What is the SMILES notation for N-[5-[4-[tert-butyl(dimethyl)silyl]oxy-1-(4,6-dichloropyrimidin-5-yl)-1-oxobutan-2-yl]-1-(2-methoxyphenyl)indol-7-yl]cyclopropanecarboxamide?

The canonical SMILES for N-[5-[4-[tert-butyl(dimethyl)silyl]oxy-1-(4,6-dichloropyrimidin-5-yl)-1-oxobutan-2-yl]-1-(2-methoxyphenyl)indol-7-yl]cyclopropanecarboxamide is COc1ccccc1-n1ccc2cc(C(CCO[Si](C)(C)C(C)(C)C)C(=O)c3c(Cl)ncnc3Cl)cc(NC(=O)C3CC3)c21.

What is the InChIKey of N-[5-[4-[tert-butyl(dimethyl)silyl]oxy-1-(4,6-dichloropyrimidin-5-yl)-1-oxobutan-2-yl]-1-(2-methoxyphenyl)indol-7-yl]cyclopropanecarboxamide?

The InChIKey is YPJOTDBPIWMJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38Cl2N4O4Si/c1-33(2,3)44(5,6)43-16-14-23(29(40)27-30(34)36-19-37-31(27)35)22-17-21-13-15-39(25-9-7-8-10-26(25)42-4)28(21)24(18-22)38-32(41)20-11-12-20/h7-10,13,15,17-20,23H,11-12,14,16H2,1-6H3,(H,38,41).

What are the key properties of N-[5-[4-[tert-butyl(dimethyl)silyl]oxy-1-(4,6-dichloropyrimidin-5-yl)-1-oxobutan-2-yl]-1-(2-methoxyphenyl)indol-7-yl]cyclopropanecarboxamide?

N-[5-[4-[tert-butyl(dimethyl)silyl]oxy-1-(4,6-dichloropyrimidin-5-yl)-1-oxobutan-2-yl]-1-(2-methoxyphenyl)indol-7-yl]cyclopropanecarboxamide has a molecular weight of 653.68 g/mol, XLogP of 8.46, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[4-[tert-butyl(dimethyl)silyl]oxy-1-(4,6-dichloropyrimidin-5-yl)-1-oxobutan-2-yl]-1-(2-methoxyphenyl)indol-7-yl]cyclopropanecarboxamide is sourced from PubChem (CID 123341085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).