methyl 6-fluoro-3-(3-methoxy-3-oxopropyl)-7-[3-[(4-methoxyphenyl)methoxymethyl]-1-[(4-methoxyphenyl)methyl]-5-methylpyrazol-4-yl]-1-methylindole-2-carboxylate

C36H38FN3O7 — CID 162533063

About methyl 6-fluoro-3-(3-methoxy-3-oxopropyl)-7-[3-[(4-methoxyphenyl)methoxymethyl]-1-[(4-methoxyphenyl)methyl]-5-methylpyrazol-4-yl]-1-methylindole-2-carboxylate

methyl 6-fluoro-3-(3-methoxy-3-oxopropyl)-7-[3-[(4-methoxyphenyl)methoxymethyl]-1-[(4-methoxyphenyl)methyl]-5-methylpyrazol-4-yl]-1-methylindole-2-carboxylate (PubChem CID 162533063) has the molecular formula C36H38FN3O7 and a molecular weight of 643.71 g/mol. Its IUPAC name is methyl 6-fluoro-3-(3-methoxy-3-oxopropyl)-7-[3-[(4-methoxyphenyl)methoxymethyl]-1-[(4-methoxyphenyl)methyl]-5-methylpyrazol-4-yl]-1-methylindole-2-carboxylate.

Molecular Properties

• Compound Name: methyl 6-fluoro-3-(3-methoxy-3-oxopropyl)-7-[3-[(4-methoxyphenyl)methoxymethyl]-1-[(4-methoxyphenyl)methyl]-5-methylpyrazol-4-yl]-1-methylindole-2-carboxylate
• PubChem CID: 162533063
• Molecular Formula: C36H38FN3O7
• Molecular Weight: 643.71 g/mol
• Exact Mass: 643.27
• IUPAC Name: methyl 6-fluoro-3-(3-methoxy-3-oxopropyl)-7-[3-[(4-methoxyphenyl)methoxymethyl]-1-[(4-methoxyphenyl)methyl]-5-methylpyrazol-4-yl]-1-methylindole-2-carboxylate
• SMILES: COC(=O)CCc1c(C(=O)OC)n(C)c2c(-c3c(COCc4ccc(OC)cc4)nn(Cc4ccc(OC)cc4)c3C)c(F)ccc12
• InChI: InChI=1S/C36H38FN3O7/c1-22-32(33-29(37)17-15-27-28(16-18-31(41)45-5)35(36(42)46-6)39(2)34(27)33)30(21-47-20-24-9-13-26(44-4)14-10-24)38-40(22)19-23-7-11-25(43-3)12-8-23/h7-15,17H,16,18-21H2,1-6H3
• InChIKey: KRULWNSJGZAEKK-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 103.04 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.71
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 6-fluoro-3-(3-methoxy-3-oxopropyl)-7-[3-[(4-methoxyphenyl)methoxymethyl]-1-[(4-methoxyphenyl)methyl]-5-methylpyrazol-4-yl]-1-methylindole-2-carboxylate?

The IUPAC name of methyl 6-fluoro-3-(3-methoxy-3-oxopropyl)-7-[3-[(4-methoxyphenyl)methoxymethyl]-1-[(4-methoxyphenyl)methyl]-5-methylpyrazol-4-yl]-1-methylindole-2-carboxylate (CID 162533063) is methyl 6-fluoro-3-(3-methoxy-3-oxopropyl)-7-[3-[(4-methoxyphenyl)methoxymethyl]-1-[(4-methoxyphenyl)methyl]-5-methylpyrazol-4-yl]-1-methylindole-2-carboxylate.

What is the SMILES notation for methyl 6-fluoro-3-(3-methoxy-3-oxopropyl)-7-[3-[(4-methoxyphenyl)methoxymethyl]-1-[(4-methoxyphenyl)methyl]-5-methylpyrazol-4-yl]-1-methylindole-2-carboxylate?

The canonical SMILES for methyl 6-fluoro-3-(3-methoxy-3-oxopropyl)-7-[3-[(4-methoxyphenyl)methoxymethyl]-1-[(4-methoxyphenyl)methyl]-5-methylpyrazol-4-yl]-1-methylindole-2-carboxylate is COC(=O)CCc1c(C(=O)OC)n(C)c2c(-c3c(COCc4ccc(OC)cc4)nn(Cc4ccc(OC)cc4)c3C)c(F)ccc12.

What is the InChIKey of methyl 6-fluoro-3-(3-methoxy-3-oxopropyl)-7-[3-[(4-methoxyphenyl)methoxymethyl]-1-[(4-methoxyphenyl)methyl]-5-methylpyrazol-4-yl]-1-methylindole-2-carboxylate?

The InChIKey is KRULWNSJGZAEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38FN3O7/c1-22-32(33-29(37)17-15-27-28(16-18-31(41)45-5)35(36(42)46-6)39(2)34(27)33)30(21-47-20-24-9-13-26(44-4)14-10-24)38-40(22)19-23-7-11-25(43-3)12-8-23/h7-15,17H,16,18-21H2,1-6H3.

What are the key properties of methyl 6-fluoro-3-(3-methoxy-3-oxopropyl)-7-[3-[(4-methoxyphenyl)methoxymethyl]-1-[(4-methoxyphenyl)methyl]-5-methylpyrazol-4-yl]-1-methylindole-2-carboxylate?

methyl 6-fluoro-3-(3-methoxy-3-oxopropyl)-7-[3-[(4-methoxyphenyl)methoxymethyl]-1-[(4-methoxyphenyl)methyl]-5-methylpyrazol-4-yl]-1-methylindole-2-carboxylate has a molecular weight of 643.71 g/mol, XLogP of 6.16, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-fluoro-3-(3-methoxy-3-oxopropyl)-7-[3-[(4-methoxyphenyl)methoxymethyl]-1-[(4-methoxyphenyl)methyl]-5-methylpyrazol-4-yl]-1-methylindole-2-carboxylate is sourced from PubChem (CID 162533063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).