methyl 6-fluoro-3-(3-methoxy-3-oxopropyl)-7-[3-[(4-methoxyphenyl)methoxymethyl]-1,5-dimethylpyrazol-4-yl]-1H-indole-2-carboxylate

C28H30FN3O6 — CID 162533094

About methyl 6-fluoro-3-(3-methoxy-3-oxopropyl)-7-[3-[(4-methoxyphenyl)methoxymethyl]-1,5-dimethylpyrazol-4-yl]-1H-indole-2-carboxylate

methyl 6-fluoro-3-(3-methoxy-3-oxopropyl)-7-[3-[(4-methoxyphenyl)methoxymethyl]-1,5-dimethylpyrazol-4-yl]-1H-indole-2-carboxylate (PubChem CID 162533094) has the molecular formula C28H30FN3O6 and a molecular weight of 523.56 g/mol. Its IUPAC name is methyl 6-fluoro-3-(3-methoxy-3-oxopropyl)-7-[3-[(4-methoxyphenyl)methoxymethyl]-1,5-dimethylpyrazol-4-yl]-1H-indole-2-carboxylate.

Molecular Properties

• Compound Name: methyl 6-fluoro-3-(3-methoxy-3-oxopropyl)-7-[3-[(4-methoxyphenyl)methoxymethyl]-1,5-dimethylpyrazol-4-yl]-1H-indole-2-carboxylate
• PubChem CID: 162533094
• Molecular Formula: C28H30FN3O6
• Molecular Weight: 523.56 g/mol
• Exact Mass: 523.21
• IUPAC Name: methyl 6-fluoro-3-(3-methoxy-3-oxopropyl)-7-[3-[(4-methoxyphenyl)methoxymethyl]-1,5-dimethylpyrazol-4-yl]-1H-indole-2-carboxylate
• SMILES: COC(=O)CCc1c(C(=O)OC)[nH]c2c(-c3c(COCc4ccc(OC)cc4)nn(C)c3C)c(F)ccc12
• InChI: InChI=1S/C28H30FN3O6/c1-16-24(22(31-32(16)2)15-38-14-17-6-8-18(35-3)9-7-17)25-21(29)12-10-19-20(11-13-23(33)36-4)27(28(34)37-5)30-26(19)25/h6-10,12,30H,11,13-15H2,1-5H3
• InChIKey: OKCXISNWNLSSCV-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 104.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.56
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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]-1,5-dimethylpyrazol-4-yl]-1H-indole-2-carboxylate?

The IUPAC name of methyl 6-fluoro-3-(3-methoxy-3-oxopropyl)-7-[3-[(4-methoxyphenyl)methoxymethyl]-1,5-dimethylpyrazol-4-yl]-1H-indole-2-carboxylate (CID 162533094) is methyl 6-fluoro-3-(3-methoxy-3-oxopropyl)-7-[3-[(4-methoxyphenyl)methoxymethyl]-1,5-dimethylpyrazol-4-yl]-1H-indole-2-carboxylate.

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

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

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

The InChIKey is OKCXISNWNLSSCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O6/c1-16-24(22(31-32(16)2)15-38-14-17-6-8-18(35-3)9-7-17)25-21(29)12-10-19-20(11-13-23(33)36-4)27(28(34)37-5)30-26(19)25/h6-10,12,30H,11,13-15H2,1-5H3.

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

methyl 6-fluoro-3-(3-methoxy-3-oxopropyl)-7-[3-[(4-methoxyphenyl)methoxymethyl]-1,5-dimethylpyrazol-4-yl]-1H-indole-2-carboxylate has a molecular weight of 523.56 g/mol, XLogP of 4.63, 10 rotatable bonds, 1 hydrogen bond donors, and 8 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]-1,5-dimethylpyrazol-4-yl]-1H-indole-2-carboxylate is sourced from PubChem (CID 162533094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).