dibenzyl 2-acetamido-2-[1-(1H-indol-3-yl)ethyl]propanedioate

C29H28N2O5 — CID 134106953

IUPACdibenzyl 2-acetamido-2-[1-(1H-indol-3-yl)ethyl]propanedioate
SMILESCC(=O)NC(C(=O)OCc1ccccc1)(C(=O)OCc1ccccc1)C(C)c1c[nH]c2ccccc12
InChIInChI=1S/C29H28N2O5/c1-20(25-17-30-26-16-10-9-15-24(25)26)29(31-21(2)32,27(33)35-18-22-11-5-3-6-12-22)28(34)36-19-23-13-7-4-8-14-23/h3-17,20,30H,18-19H2,1-2H3,(H,31,32)
InChIKeyZFDLPLQZTAOQFQ-UHFFFAOYSA-N
MW484.55 g/mol
LogP4.63
Rot. Bonds9

About dibenzyl 2-acetamido-2-[1-(1H-indol-3-yl)ethyl]propanedioate

dibenzyl 2-acetamido-2-[1-(1H-indol-3-yl)ethyl]propanedioate (PubChem CID 134106953) has the molecular formula C29H28N2O5 and a molecular weight of 484.55 g/mol. Its IUPAC name is dibenzyl 2-acetamido-2-[1-(1H-indol-3-yl)ethyl]propanedioate.

Molecular Properties

Compound Namedibenzyl 2-acetamido-2-[1-(1H-indol-3-yl)ethyl]propanedioate
PubChem CID134106953
Molecular FormulaC29H28N2O5
Molecular Weight484.55 g/mol
Exact Mass484.20
IUPAC Namedibenzyl 2-acetamido-2-[1-(1H-indol-3-yl)ethyl]propanedioate
SMILESCC(=O)NC(C(=O)OCc1ccccc1)(C(=O)OCc1ccccc1)C(C)c1c[nH]c2ccccc12
InChIInChI=1S/C29H28N2O5/c1-20(25-17-30-26-16-10-9-15-24(25)26)29(31-21(2)32,27(33)35-18-22-11-5-3-6-12-22)28(34)36-19-23-13-7-4-8-14-23/h3-17,20,30H,18-19H2,1-2H3,(H,31,32)
InChIKeyZFDLPLQZTAOQFQ-UHFFFAOYSA-N
XLogP4.63
TPSA97.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[1-(1H-indol-3-yl)-3-methylbutyl]carbamate
CID 71746013
2-O-benzyl 1-O,1-O-diethyl (2R)-2-(1H-indol-3-yl)ethane-1,1,2-tricarboxylate
CID 11582604
(3R)-3-(1H-indol-3-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 34177615
benzyl N-[1-(1H-indol-3-yl)pentyl]carbamate
CID 71745840
benzyl 2-acetamido-2,2-dichloroacetate
CID 146409360
benzyl N-[1H-indol-3-yl-(4-methoxyphenyl)methyl]carbamate
CID 71745835
(2S)-2-amino-2-(1H-indol-3-ylmethyl)-3-oxo-3-phenylmethoxypropanoic acid
CID 57089143
[(1R)-1-(1H-indol-3-yl)-2-methoxy-2-oxoethyl]azanium
CID 2374175
benzyl (2R)-2-(2-fluorophenyl)-2-(1H-indol-3-yl)-2-(methoxycarbonylamino)acetate
CID 162405712
benzyl (2R)-2-(1H-indol-3-yl)-2-(methoxycarbonylamino)-2-thiophen-3-ylacetate
CID 162405715
benzyl N-[furan-3-yl(1H-indol-3-yl)methyl]carbamate
CID 71745838
ethyl (3S)-3-amino-2,2-difluoro-3-(1H-indol-3-yl)propanoate
CID 171245503

Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-acetamido-2-[1-(1H-indol-3-yl)ethyl]propanedioate?
The IUPAC name of dibenzyl 2-acetamido-2-[1-(1H-indol-3-yl)ethyl]propanedioate (CID 134106953) is dibenzyl 2-acetamido-2-[1-(1H-indol-3-yl)ethyl]propanedioate.
What is the SMILES notation for dibenzyl 2-acetamido-2-[1-(1H-indol-3-yl)ethyl]propanedioate?
The canonical SMILES for dibenzyl 2-acetamido-2-[1-(1H-indol-3-yl)ethyl]propanedioate is CC(=O)NC(C(=O)OCc1ccccc1)(C(=O)OCc1ccccc1)C(C)c1c[nH]c2ccccc12.
What is the InChIKey of dibenzyl 2-acetamido-2-[1-(1H-indol-3-yl)ethyl]propanedioate?
The InChIKey is ZFDLPLQZTAOQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O5/c1-20(25-17-30-26-16-10-9-15-24(25)26)29(31-21(2)32,27(33)35-18-22-11-5-3-6-12-22)28(34)36-19-23-13-7-4-8-14-23/h3-17,20,30H,18-19H2,1-2H3,(H,31,32).
What are the key properties of dibenzyl 2-acetamido-2-[1-(1H-indol-3-yl)ethyl]propanedioate?
dibenzyl 2-acetamido-2-[1-(1H-indol-3-yl)ethyl]propanedioate has a molecular weight of 484.55 g/mol, XLogP of 4.63, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2-acetamido-2-[1-(1H-indol-3-yl)ethyl]propanedioate is sourced from PubChem (CID 134106953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).