methyl 5-chloro-4-[3-[1-[[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methoxy]-2-tri(propan-2-yl)silyloxyethyl]-1,5-dimethylpyrazol-4-yl]-1-(3-hydroxypropyl)-3-methylindole-2-carboxylate

C47H61ClFN5O6Si — CID 171431744

About methyl 5-chloro-4-[3-[1-[[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methoxy]-2-tri(propan-2-yl)silyloxyethyl]-1,5-dimethylpyrazol-4-yl]-1-(3-hydroxypropyl)-3-methylindole-2-carboxylate

methyl 5-chloro-4-[3-[1-[[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methoxy]-2-tri(propan-2-yl)silyloxyethyl]-1,5-dimethylpyrazol-4-yl]-1-(3-hydroxypropyl)-3-methylindole-2-carboxylate (PubChem CID 171431744) has the molecular formula C47H61ClFN5O6Si and a molecular weight of 874.57 g/mol. Its IUPAC name is methyl 5-chloro-4-[3-[1-[[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methoxy]-2-tri(propan-2-yl)silyloxyethyl]-1,5-dimethylpyrazol-4-yl]-1-(3-hydroxypropyl)-3-methylindole-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-chloro-4-[3-[1-[[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methoxy]-2-tri(propan-2-yl)silyloxyethyl]-1,5-dimethylpyrazol-4-yl]-1-(3-hydroxypropyl)-3-methylindole-2-carboxylate
• PubChem CID: 171431744
• Molecular Formula: C47H61ClFN5O6Si
• Molecular Weight: 874.57 g/mol
• Exact Mass: 873.41
• IUPAC Name: methyl 5-chloro-4-[3-[1-[[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methoxy]-2-tri(propan-2-yl)silyloxyethyl]-1,5-dimethylpyrazol-4-yl]-1-(3-hydroxypropyl)-3-methylindole-2-carboxylate
• SMILES: COC(=O)c1c(C)c2c(-c3c(C(CO[Si](C(C)C)(C(C)C)C(C)C)OCc4cc(CCc5cc(O)c6ccc(F)cc6c5)n(C)n4)nn(C)c3C)c(Cl)ccc2n1CCCO
• InChI: InChI=1S/C47H61ClFN5O6Si/c1-27(2)61(28(3)4,29(5)6)60-26-41(59-25-35-24-36(53(10)50-35)15-13-32-21-33-23-34(49)14-16-37(33)40(56)22-32)45-43(31(8)52(9)51-45)44-38(48)17-18-39-42(44)30(7)46(47(57)58-11)54(39)19-12-20-55/h14,16-18,21-24,27-29,41,55-56H,12-13,15,19-20,25-26H2,1-11H3
• InChIKey: IAYGUSOUSPXVBX-UHFFFAOYSA-N
• XLogP: 10.45
• TPSA: 125.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	874.57
LogP ≤ 5	10.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-4-[3-[1-[[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methoxy]-2-tri(propan-2-yl)silyloxyethyl]-1,5-dimethylpyrazol-4-yl]-1-(3-hydroxypropyl)-3-methylindole-2-carboxylate?

The IUPAC name of methyl 5-chloro-4-[3-[1-[[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methoxy]-2-tri(propan-2-yl)silyloxyethyl]-1,5-dimethylpyrazol-4-yl]-1-(3-hydroxypropyl)-3-methylindole-2-carboxylate (CID 171431744) is methyl 5-chloro-4-[3-[1-[[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methoxy]-2-tri(propan-2-yl)silyloxyethyl]-1,5-dimethylpyrazol-4-yl]-1-(3-hydroxypropyl)-3-methylindole-2-carboxylate.

What is the SMILES notation for methyl 5-chloro-4-[3-[1-[[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methoxy]-2-tri(propan-2-yl)silyloxyethyl]-1,5-dimethylpyrazol-4-yl]-1-(3-hydroxypropyl)-3-methylindole-2-carboxylate?

The canonical SMILES for methyl 5-chloro-4-[3-[1-[[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methoxy]-2-tri(propan-2-yl)silyloxyethyl]-1,5-dimethylpyrazol-4-yl]-1-(3-hydroxypropyl)-3-methylindole-2-carboxylate is COC(=O)c1c(C)c2c(-c3c(C(CO[Si](C(C)C)(C(C)C)C(C)C)OCc4cc(CCc5cc(O)c6ccc(F)cc6c5)n(C)n4)nn(C)c3C)c(Cl)ccc2n1CCCO.

What is the InChIKey of methyl 5-chloro-4-[3-[1-[[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methoxy]-2-tri(propan-2-yl)silyloxyethyl]-1,5-dimethylpyrazol-4-yl]-1-(3-hydroxypropyl)-3-methylindole-2-carboxylate?

The InChIKey is IAYGUSOUSPXVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H61ClFN5O6Si/c1-27(2)61(28(3)4,29(5)6)60-26-41(59-25-35-24-36(53(10)50-35)15-13-32-21-33-23-34(49)14-16-37(33)40(56)22-32)45-43(31(8)52(9)51-45)44-38(48)17-18-39-42(44)30(7)46(47(57)58-11)54(39)19-12-20-55/h14,16-18,21-24,27-29,41,55-56H,12-13,15,19-20,25-26H2,1-11H3.

What are the key properties of methyl 5-chloro-4-[3-[1-[[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methoxy]-2-tri(propan-2-yl)silyloxyethyl]-1,5-dimethylpyrazol-4-yl]-1-(3-hydroxypropyl)-3-methylindole-2-carboxylate?

methyl 5-chloro-4-[3-[1-[[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methoxy]-2-tri(propan-2-yl)silyloxyethyl]-1,5-dimethylpyrazol-4-yl]-1-(3-hydroxypropyl)-3-methylindole-2-carboxylate has a molecular weight of 874.57 g/mol, XLogP of 10.45, 18 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-chloro-4-[3-[1-[[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methoxy]-2-tri(propan-2-yl)silyloxyethyl]-1,5-dimethylpyrazol-4-yl]-1-(3-hydroxypropyl)-3-methylindole-2-carboxylate is sourced from PubChem (CID 171431744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).