[2-[(2-bromo-1H-indol-3-yl)methyl]-1-[2-cyclohexyl-2-[2-[methyl(phenylmethoxycarbonyl)amino]propanoylamino]acetyl]pyrrolidin-3-yl] acetate

C35H43BrN4O6 — CID 66809252

About [2-[(2-bromo-1H-indol-3-yl)methyl]-1-[2-cyclohexyl-2-[2-[methyl(phenylmethoxycarbonyl)amino]propanoylamino]acetyl]pyrrolidin-3-yl] acetate

[2-[(2-bromo-1H-indol-3-yl)methyl]-1-[2-cyclohexyl-2-[2-[methyl(phenylmethoxycarbonyl)amino]propanoylamino]acetyl]pyrrolidin-3-yl] acetate (PubChem CID 66809252) has the molecular formula C35H43BrN4O6 and a molecular weight of 695.66 g/mol. Its IUPAC name is [2-[(2-bromo-1H-indol-3-yl)methyl]-1-[2-cyclohexyl-2-[2-[methyl(phenylmethoxycarbonyl)amino]propanoylamino]acetyl]pyrrolidin-3-yl] acetate.

Molecular Properties

• Compound Name: [2-[(2-bromo-1H-indol-3-yl)methyl]-1-[2-cyclohexyl-2-[2-[methyl(phenylmethoxycarbonyl)amino]propanoylamino]acetyl]pyrrolidin-3-yl] acetate
• PubChem CID: 66809252
• Molecular Formula: C35H43BrN4O6
• Molecular Weight: 695.66 g/mol
• Exact Mass: 694.24
• IUPAC Name: [2-[(2-bromo-1H-indol-3-yl)methyl]-1-[2-cyclohexyl-2-[2-[methyl(phenylmethoxycarbonyl)amino]propanoylamino]acetyl]pyrrolidin-3-yl] acetate
• SMILES: CC(=O)OC1CCN(C(=O)C(NC(=O)C(C)N(C)C(=O)OCc2ccccc2)C2CCCCC2)C1Cc1c(Br)[nH]c2ccccc12
• InChI: InChI=1S/C35H43BrN4O6/c1-22(39(3)35(44)45-21-24-12-6-4-7-13-24)33(42)38-31(25-14-8-5-9-15-25)34(43)40-19-18-30(46-23(2)41)29(40)20-27-26-16-10-11-17-28(26)37-32(27)36/h4,6-7,10-13,16-17,22,25,29-31,37H,5,8-9,14-15,18-21H2,1-3H3,(H,38,42)
• InChIKey: VKARWDRIXLMWSY-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 121.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.66
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-[(2-bromo-1H-indol-3-yl)methyl]-1-[2-cyclohexyl-2-[2-[methyl(phenylmethoxycarbonyl)amino]propanoylamino]acetyl]pyrrolidin-3-yl] acetate?

The IUPAC name of [2-[(2-bromo-1H-indol-3-yl)methyl]-1-[2-cyclohexyl-2-[2-[methyl(phenylmethoxycarbonyl)amino]propanoylamino]acetyl]pyrrolidin-3-yl] acetate (CID 66809252) is [2-[(2-bromo-1H-indol-3-yl)methyl]-1-[2-cyclohexyl-2-[2-[methyl(phenylmethoxycarbonyl)amino]propanoylamino]acetyl]pyrrolidin-3-yl] acetate.

What is the SMILES notation for [2-[(2-bromo-1H-indol-3-yl)methyl]-1-[2-cyclohexyl-2-[2-[methyl(phenylmethoxycarbonyl)amino]propanoylamino]acetyl]pyrrolidin-3-yl] acetate?

The canonical SMILES for [2-[(2-bromo-1H-indol-3-yl)methyl]-1-[2-cyclohexyl-2-[2-[methyl(phenylmethoxycarbonyl)amino]propanoylamino]acetyl]pyrrolidin-3-yl] acetate is CC(=O)OC1CCN(C(=O)C(NC(=O)C(C)N(C)C(=O)OCc2ccccc2)C2CCCCC2)C1Cc1c(Br)[nH]c2ccccc12.

What is the InChIKey of [2-[(2-bromo-1H-indol-3-yl)methyl]-1-[2-cyclohexyl-2-[2-[methyl(phenylmethoxycarbonyl)amino]propanoylamino]acetyl]pyrrolidin-3-yl] acetate?

The InChIKey is VKARWDRIXLMWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43BrN4O6/c1-22(39(3)35(44)45-21-24-12-6-4-7-13-24)33(42)38-31(25-14-8-5-9-15-25)34(43)40-19-18-30(46-23(2)41)29(40)20-27-26-16-10-11-17-28(26)37-32(27)36/h4,6-7,10-13,16-17,22,25,29-31,37H,5,8-9,14-15,18-21H2,1-3H3,(H,38,42).

What are the key properties of [2-[(2-bromo-1H-indol-3-yl)methyl]-1-[2-cyclohexyl-2-[2-[methyl(phenylmethoxycarbonyl)amino]propanoylamino]acetyl]pyrrolidin-3-yl] acetate?

[2-[(2-bromo-1H-indol-3-yl)methyl]-1-[2-cyclohexyl-2-[2-[methyl(phenylmethoxycarbonyl)amino]propanoylamino]acetyl]pyrrolidin-3-yl] acetate has a molecular weight of 695.66 g/mol, XLogP of 5.73, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(2-bromo-1H-indol-3-yl)methyl]-1-[2-cyclohexyl-2-[2-[methyl(phenylmethoxycarbonyl)amino]propanoylamino]acetyl]pyrrolidin-3-yl] acetate is sourced from PubChem (CID 66809252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).