methyl 4-[[1-[[1-[[4-fluoro-1-(propan-2-ylcarbamoyl)piperidin-4-yl]methyl]piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate

C34H45FN4O3 — CID 118211733

IUPACmethyl 4-[[1-[[1-[[4-fluoro-1-(propan-2-ylcarbamoyl)piperidin-4-yl]methyl]piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cc2c(C)n(CC3CCN(CC4(F)CCN(C(=O)NC(C)C)CC4)CC3)c3ccccc23)cc1
InChIInChI=1S/C34H45FN4O3/c1-24(2)36-33(41)38-19-15-34(35,16-20-38)23-37-17-13-27(14-18-37)22-39-25(3)30(29-7-5-6-8-31(29)39)21-26-9-11-28(12-10-26)32(40)42-4/h5-12,24,27H,13-23H2,1-4H3,(H,36,41)
InChIKeyFFJLDZHEUGWOQZ-UHFFFAOYSA-N
MW576.76 g/mol
LogP5.96
Rot. Bonds8

About methyl 4-[[1-[[1-[[4-fluoro-1-(propan-2-ylcarbamoyl)piperidin-4-yl]methyl]piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate

methyl 4-[[1-[[1-[[4-fluoro-1-(propan-2-ylcarbamoyl)piperidin-4-yl]methyl]piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate (PubChem CID 118211733) has the molecular formula C34H45FN4O3 and a molecular weight of 576.76 g/mol. Its IUPAC name is methyl 4-[[1-[[1-[[4-fluoro-1-(propan-2-ylcarbamoyl)piperidin-4-yl]methyl]piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[1-[[1-[[4-fluoro-1-(propan-2-ylcarbamoyl)piperidin-4-yl]methyl]piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate
PubChem CID118211733
Molecular FormulaC34H45FN4O3
Molecular Weight576.76 g/mol
Exact Mass576.35
IUPAC Namemethyl 4-[[1-[[1-[[4-fluoro-1-(propan-2-ylcarbamoyl)piperidin-4-yl]methyl]piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cc2c(C)n(CC3CCN(CC4(F)CCN(C(=O)NC(C)C)CC4)CC3)c3ccccc23)cc1
InChIInChI=1S/C34H45FN4O3/c1-24(2)36-33(41)38-19-15-34(35,16-20-38)23-37-17-13-27(14-18-37)22-39-25(3)30(29-7-5-6-8-31(29)39)21-26-9-11-28(12-10-26)32(40)42-4/h5-12,24,27H,13-23H2,1-4H3,(H,36,41)
InChIKeyFFJLDZHEUGWOQZ-UHFFFAOYSA-N
XLogP5.96
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.76
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-[[1-[[4-fluoro-1-(propan-2-ylcarbamoyl)piperidin-4-yl]methyl]piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[1-[[1-[[4-fluoro-1-(propan-2-ylcarbamoyl)piperidin-4-yl]methyl]piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate (CID 118211733) is methyl 4-[[1-[[1-[[4-fluoro-1-(propan-2-ylcarbamoyl)piperidin-4-yl]methyl]piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[1-[[1-[[4-fluoro-1-(propan-2-ylcarbamoyl)piperidin-4-yl]methyl]piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[1-[[1-[[4-fluoro-1-(propan-2-ylcarbamoyl)piperidin-4-yl]methyl]piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate is COC(=O)c1ccc(Cc2c(C)n(CC3CCN(CC4(F)CCN(C(=O)NC(C)C)CC4)CC3)c3ccccc23)cc1.
What is the InChIKey of methyl 4-[[1-[[1-[[4-fluoro-1-(propan-2-ylcarbamoyl)piperidin-4-yl]methyl]piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate?
The InChIKey is FFJLDZHEUGWOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45FN4O3/c1-24(2)36-33(41)38-19-15-34(35,16-20-38)23-37-17-13-27(14-18-37)22-39-25(3)30(29-7-5-6-8-31(29)39)21-26-9-11-28(12-10-26)32(40)42-4/h5-12,24,27H,13-23H2,1-4H3,(H,36,41).
What are the key properties of methyl 4-[[1-[[1-[[4-fluoro-1-(propan-2-ylcarbamoyl)piperidin-4-yl]methyl]piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate?
methyl 4-[[1-[[1-[[4-fluoro-1-(propan-2-ylcarbamoyl)piperidin-4-yl]methyl]piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate has a molecular weight of 576.76 g/mol, XLogP of 5.96, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-[[1-[[4-fluoro-1-(propan-2-ylcarbamoyl)piperidin-4-yl]methyl]piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate is sourced from PubChem (CID 118211733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).