diethyl 2-amino-2-[(5-phenylmethoxy-1H-indol-3-yl)methyl]propanedioate

C23H26N2O5 — CID 11502438

IUPACdiethyl 2-amino-2-[(5-phenylmethoxy-1H-indol-3-yl)methyl]propanedioate
SMILESCCOC(=O)C(N)(Cc1c[nH]c2ccc(OCc3ccccc3)cc12)C(=O)OCC
InChIInChI=1S/C23H26N2O5/c1-3-28-21(26)23(24,22(27)29-4-2)13-17-14-25-20-11-10-18(12-19(17)20)30-15-16-8-6-5-7-9-16/h5-12,14,25H,3-4,13,15,24H2,1-2H3
InChIKeyIOBIESMYORQRRW-UHFFFAOYSA-N
MW410.47 g/mol
LogP3.11
Rot. Bonds9

About diethyl 2-amino-2-[(5-phenylmethoxy-1H-indol-3-yl)methyl]propanedioate

diethyl 2-amino-2-[(5-phenylmethoxy-1H-indol-3-yl)methyl]propanedioate (PubChem CID 11502438) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is diethyl 2-amino-2-[(5-phenylmethoxy-1H-indol-3-yl)methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-amino-2-[(5-phenylmethoxy-1H-indol-3-yl)methyl]propanedioate
PubChem CID11502438
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Namediethyl 2-amino-2-[(5-phenylmethoxy-1H-indol-3-yl)methyl]propanedioate
SMILESCCOC(=O)C(N)(Cc1c[nH]c2ccc(OCc3ccccc3)cc12)C(=O)OCC
InChIInChI=1S/C23H26N2O5/c1-3-28-21(26)23(24,22(27)29-4-2)13-17-14-25-20-11-10-18(12-19(17)20)30-15-16-8-6-5-7-9-16/h5-12,14,25H,3-4,13,15,24H2,1-2H3
InChIKeyIOBIESMYORQRRW-UHFFFAOYSA-N
XLogP3.11
TPSA103.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-acetamido-3-ethoxy-3-oxo-2-[(5-phenylmethoxy-1H-indol-3-yl)methyl]propanoic acid
CID 154287399
2-methyl-1-(5-phenylmethoxy-1H-indol-3-yl)propan-2-amine
CID 15137731
diethyl 2-amino-2-(1H-indol-3-ylmethyl)propanedioate
CID 14315603
ethyl 2-(5-phenylmethoxy-1H-indol-3-yl)acetate;nitromethane
CID 142512839
ethyl (E)-4-(5-phenylmethoxy-1H-indol-3-yl)but-2-enoate
CID 19372353
2-(5-phenylmethoxy-1H-indol-3-yl)acetohydrazide
CID 24801935
methyl 2-[(5-phenylmethoxy-1H-indol-3-yl)methyl]prop-2-enoate
CID 15946338
N-methyl-2-(5-phenylmethoxy-1H-indol-3-yl)ethanamine;oxalic acid
CID 25021298
(2S)-2-amino-2-(1H-indol-3-ylmethyl)-3-oxo-3-phenylmethoxypropanoic acid
CID 57089143
(2R)-1-(5-phenylmethoxy-1H-indol-3-yl)propan-2-amine
CID 129363588
3-(3-methylbut-2-enyl)-5-phenylmethoxy-1H-indole
CID 10935197
3-(3-ethoxybutyl)-5-phenylmethoxy-1H-indole
CID 162433914

Frequently Asked Questions

What is the IUPAC name of diethyl 2-amino-2-[(5-phenylmethoxy-1H-indol-3-yl)methyl]propanedioate?
The IUPAC name of diethyl 2-amino-2-[(5-phenylmethoxy-1H-indol-3-yl)methyl]propanedioate (CID 11502438) is diethyl 2-amino-2-[(5-phenylmethoxy-1H-indol-3-yl)methyl]propanedioate.
What is the SMILES notation for diethyl 2-amino-2-[(5-phenylmethoxy-1H-indol-3-yl)methyl]propanedioate?
The canonical SMILES for diethyl 2-amino-2-[(5-phenylmethoxy-1H-indol-3-yl)methyl]propanedioate is CCOC(=O)C(N)(Cc1c[nH]c2ccc(OCc3ccccc3)cc12)C(=O)OCC.
What is the InChIKey of diethyl 2-amino-2-[(5-phenylmethoxy-1H-indol-3-yl)methyl]propanedioate?
The InChIKey is IOBIESMYORQRRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O5/c1-3-28-21(26)23(24,22(27)29-4-2)13-17-14-25-20-11-10-18(12-19(17)20)30-15-16-8-6-5-7-9-16/h5-12,14,25H,3-4,13,15,24H2,1-2H3.
What are the key properties of diethyl 2-amino-2-[(5-phenylmethoxy-1H-indol-3-yl)methyl]propanedioate?
diethyl 2-amino-2-[(5-phenylmethoxy-1H-indol-3-yl)methyl]propanedioate has a molecular weight of 410.47 g/mol, XLogP of 3.11, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-amino-2-[(5-phenylmethoxy-1H-indol-3-yl)methyl]propanedioate is sourced from PubChem (CID 11502438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).