methyl 2-[(3S)-6-[[(1R)-5-(1,1-difluoroethyl)-4-[(4-propanoylpiperazin-1-yl)methyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

C30H36F2N2O5 — CID 90340974

About methyl 2-[(3S)-6-[[(1R)-5-(1,1-difluoroethyl)-4-[(4-propanoylpiperazin-1-yl)methyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

methyl 2-[(3S)-6-[[(1R)-5-(1,1-difluoroethyl)-4-[(4-propanoylpiperazin-1-yl)methyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 90340974) has the molecular formula C30H36F2N2O5 and a molecular weight of 542.62 g/mol. Its IUPAC name is methyl 2-[(3S)-6-[[(1R)-5-(1,1-difluoroethyl)-4-[(4-propanoylpiperazin-1-yl)methyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(3S)-6-[[(1R)-5-(1,1-difluoroethyl)-4-[(4-propanoylpiperazin-1-yl)methyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
• PubChem CID: 90340974
• Molecular Formula: C30H36F2N2O5
• Molecular Weight: 542.62 g/mol
• Exact Mass: 542.26
• IUPAC Name: methyl 2-[(3S)-6-[[(1R)-5-(1,1-difluoroethyl)-4-[(4-propanoylpiperazin-1-yl)methyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
• SMILES: CCC(=O)N1CCN(Cc2c(C(C)(F)F)ccc3c2CC[C@H]3Oc2ccc3c(c2)OC[C@H]3CC(=O)OC)CC1
• InChI: InChI=1S/C30H36F2N2O5/c1-4-28(35)34-13-11-33(12-14-34)17-24-22-8-10-26(23(22)7-9-25(24)30(2,31)32)39-20-5-6-21-19(15-29(36)37-3)18-38-27(21)16-20/h5-7,9,16,19,26H,4,8,10-15,17-18H2,1-3H3/t19-,26-/m1/s1
• InChIKey: AJFNPYKEQWKNBJ-NIYFSFCBSA-N
• XLogP: 4.96
• TPSA: 68.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.62
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-6-[[(1R)-5-(1,1-difluoroethyl)-4-[(4-propanoylpiperazin-1-yl)methyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The IUPAC name of methyl 2-[(3S)-6-[[(1R)-5-(1,1-difluoroethyl)-4-[(4-propanoylpiperazin-1-yl)methyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 90340974) is methyl 2-[(3S)-6-[[(1R)-5-(1,1-difluoroethyl)-4-[(4-propanoylpiperazin-1-yl)methyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

What is the SMILES notation for methyl 2-[(3S)-6-[[(1R)-5-(1,1-difluoroethyl)-4-[(4-propanoylpiperazin-1-yl)methyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The canonical SMILES for methyl 2-[(3S)-6-[[(1R)-5-(1,1-difluoroethyl)-4-[(4-propanoylpiperazin-1-yl)methyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is CCC(=O)N1CCN(Cc2c(C(C)(F)F)ccc3c2CC[C@H]3Oc2ccc3c(c2)OC[C@H]3CC(=O)OC)CC1.

What is the InChIKey of methyl 2-[(3S)-6-[[(1R)-5-(1,1-difluoroethyl)-4-[(4-propanoylpiperazin-1-yl)methyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The InChIKey is AJFNPYKEQWKNBJ-NIYFSFCBSA-N. The full InChI is InChI=1S/C30H36F2N2O5/c1-4-28(35)34-13-11-33(12-14-34)17-24-22-8-10-26(23(22)7-9-25(24)30(2,31)32)39-20-5-6-21-19(15-29(36)37-3)18-38-27(21)16-20/h5-7,9,16,19,26H,4,8,10-15,17-18H2,1-3H3/t19-,26-/m1/s1.

What are the key properties of methyl 2-[(3S)-6-[[(1R)-5-(1,1-difluoroethyl)-4-[(4-propanoylpiperazin-1-yl)methyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

methyl 2-[(3S)-6-[[(1R)-5-(1,1-difluoroethyl)-4-[(4-propanoylpiperazin-1-yl)methyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 542.62 g/mol, XLogP of 4.96, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(3S)-6-[[(1R)-5-(1,1-difluoroethyl)-4-[(4-propanoylpiperazin-1-yl)methyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 90340974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).