methyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetate

C28H29FN2O5S — CID 153350754

About methyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetate

methyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetate (PubChem CID 153350754) has the molecular formula C28H29FN2O5S and a molecular weight of 524.61 g/mol. Its IUPAC name is methyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetate
• PubChem CID: 153350754
• Molecular Formula: C28H29FN2O5S
• Molecular Weight: 524.61 g/mol
• Exact Mass: 524.18
• IUPAC Name: methyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetate
• SMILES: COC(=O)Cc1ccccc1OCc1cc(-c2cccc(CN)c2F)c2ccn(S(=O)(=O)C(C)C)c2c1
• InChI: InChI=1S/C28H29FN2O5S/c1-18(2)37(33,34)31-12-11-22-24(23-9-6-8-21(16-30)28(23)29)13-19(14-25(22)31)17-36-26-10-5-4-7-20(26)15-27(32)35-3/h4-14,18H,15-17,30H2,1-3H3
• InChIKey: QZDACTPXGMZGBP-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 100.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.61
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetate?

The IUPAC name of methyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetate (CID 153350754) is methyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetate.

What is the SMILES notation for methyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetate?

The canonical SMILES for methyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetate is COC(=O)Cc1ccccc1OCc1cc(-c2cccc(CN)c2F)c2ccn(S(=O)(=O)C(C)C)c2c1.

What is the InChIKey of methyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetate?

The InChIKey is QZDACTPXGMZGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN2O5S/c1-18(2)37(33,34)31-12-11-22-24(23-9-6-8-21(16-30)28(23)29)13-19(14-25(22)31)17-36-26-10-5-4-7-20(26)15-27(32)35-3/h4-14,18H,15-17,30H2,1-3H3.

What are the key properties of methyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetate?

methyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetate has a molecular weight of 524.61 g/mol, XLogP of 4.79, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetate is sourced from PubChem (CID 153350754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).