methyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]benzoate

C41H50Cl2N4O5Si — CID 140791995

About methyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]benzoate

methyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]benzoate (PubChem CID 140791995) has the molecular formula C41H50Cl2N4O5Si and a molecular weight of 777.87 g/mol. Its IUPAC name is methyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]benzoate
• PubChem CID: 140791995
• Molecular Formula: C41H50Cl2N4O5Si
• Molecular Weight: 777.87 g/mol
• Exact Mass: 776.29
• IUPAC Name: methyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]benzoate
• SMILES: COC(=O)c1cc(CO[Si](C)(C)C(C)(C)C)cc(NC(=O)c2[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc3c2CCCOc2cc(C)c(Cl)c(C)c2)c1
• InChI: InChI=1S/C41H50Cl2N4O5Si/c1-23-17-30(18-24(2)36(23)43)51-16-12-13-31-32-14-15-33(42)35(34-25(3)46-47(8)26(34)4)37(32)45-38(31)39(48)44-29-20-27(19-28(21-29)40(49)50-9)22-52-53(10,11)41(5,6)7/h14-15,17-21,45H,12-13,16,22H2,1-11H3,(H,44,48)
• InChIKey: YRXNSMUMHIWBJU-UHFFFAOYSA-N
• XLogP: 10.68
• TPSA: 107.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.87
LogP ≤ 5	10.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]benzoate?

The IUPAC name of methyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]benzoate (CID 140791995) is methyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]benzoate.

What is the SMILES notation for methyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]benzoate?

The canonical SMILES for methyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]benzoate is COC(=O)c1cc(CO[Si](C)(C)C(C)(C)C)cc(NC(=O)c2[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc3c2CCCOc2cc(C)c(Cl)c(C)c2)c1.

What is the InChIKey of methyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]benzoate?

The InChIKey is YRXNSMUMHIWBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H50Cl2N4O5Si/c1-23-17-30(18-24(2)36(23)43)51-16-12-13-31-32-14-15-33(42)35(34-25(3)46-47(8)26(34)4)37(32)45-38(31)39(48)44-29-20-27(19-28(21-29)40(49)50-9)22-52-53(10,11)41(5,6)7/h14-15,17-21,45H,12-13,16,22H2,1-11H3,(H,44,48).

What are the key properties of methyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]benzoate?

methyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]benzoate has a molecular weight of 777.87 g/mol, XLogP of 10.68, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]benzoate is sourced from PubChem (CID 140791995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).