benzyl 3-(1H-indol-3-yl)-2-[[3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propanoate

C36H33N3O4 — CID 22157944

IUPACbenzyl 3-(1H-indol-3-yl)-2-[[3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propanoate
SMILESO=C(OCc1ccccc1)C(Cc1c[nH]c2ccccc12)NC(Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1
InChIInChI=1S/C36H33N3O4/c40-35(42-23-25-11-3-1-4-12-25)33(19-27-21-37-31-17-9-7-15-29(27)31)39-34(36(41)43-24-26-13-5-2-6-14-26)20-28-22-38-32-18-10-8-16-30(28)32/h1-18,21-22,33-34,37-39H,19-20,23-24H2
InChIKeyABWSUGKHRQKUJV-UHFFFAOYSA-N
MW571.68 g/mol
LogP6.25
Rot. Bonds12

About benzyl 3-(1H-indol-3-yl)-2-[[3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propanoate

benzyl 3-(1H-indol-3-yl)-2-[[3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propanoate (PubChem CID 22157944) has the molecular formula C36H33N3O4 and a molecular weight of 571.68 g/mol. Its IUPAC name is benzyl 3-(1H-indol-3-yl)-2-[[3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propanoate.

Molecular Properties

Compound Namebenzyl 3-(1H-indol-3-yl)-2-[[3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propanoate
PubChem CID22157944
Molecular FormulaC36H33N3O4
Molecular Weight571.68 g/mol
Exact Mass571.25
IUPAC Namebenzyl 3-(1H-indol-3-yl)-2-[[3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propanoate
SMILESO=C(OCc1ccccc1)C(Cc1c[nH]c2ccccc12)NC(Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1
InChIInChI=1S/C36H33N3O4/c40-35(42-23-25-11-3-1-4-12-25)33(19-27-21-37-31-17-9-7-15-29(27)31)39-34(36(41)43-24-26-13-5-2-6-14-26)20-28-22-38-32-18-10-8-16-30(28)32/h1-18,21-22,33-34,37-39H,19-20,23-24H2
InChIKeyABWSUGKHRQKUJV-UHFFFAOYSA-N
XLogP6.25
TPSA96.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.68
LogP ≤ 56.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-(1H-indol-3-yl)-2-[[3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propanoate?
The IUPAC name of benzyl 3-(1H-indol-3-yl)-2-[[3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propanoate (CID 22157944) is benzyl 3-(1H-indol-3-yl)-2-[[3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propanoate.
What is the SMILES notation for benzyl 3-(1H-indol-3-yl)-2-[[3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propanoate?
The canonical SMILES for benzyl 3-(1H-indol-3-yl)-2-[[3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propanoate is O=C(OCc1ccccc1)C(Cc1c[nH]c2ccccc12)NC(Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-(1H-indol-3-yl)-2-[[3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propanoate?
The InChIKey is ABWSUGKHRQKUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33N3O4/c40-35(42-23-25-11-3-1-4-12-25)33(19-27-21-37-31-17-9-7-15-29(27)31)39-34(36(41)43-24-26-13-5-2-6-14-26)20-28-22-38-32-18-10-8-16-30(28)32/h1-18,21-22,33-34,37-39H,19-20,23-24H2.
What are the key properties of benzyl 3-(1H-indol-3-yl)-2-[[3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propanoate?
benzyl 3-(1H-indol-3-yl)-2-[[3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propanoate has a molecular weight of 571.68 g/mol, XLogP of 6.25, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(1H-indol-3-yl)-2-[[3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propanoate is sourced from PubChem (CID 22157944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).