dibenzyl 2-[(1-benzyl-2-methylindol-4-yl)methyl]propanedioate

C34H31NO4 — CID 71193811

IUPACdibenzyl 2-[(1-benzyl-2-methylindol-4-yl)methyl]propanedioate
SMILESCc1cc2c(CC(C(=O)OCc3ccccc3)C(=O)OCc3ccccc3)cccc2n1Cc1ccccc1
InChIInChI=1S/C34H31NO4/c1-25-20-30-29(18-11-19-32(30)35(25)22-26-12-5-2-6-13-26)21-31(33(36)38-23-27-14-7-3-8-15-27)34(37)39-24-28-16-9-4-10-17-28/h2-20,31H,21-24H2,1H3
InChIKeyWZEVYGFYXZOOLO-UHFFFAOYSA-N
MW517.63 g/mol
LogP6.64
Rot. Bonds10

About dibenzyl 2-[(1-benzyl-2-methylindol-4-yl)methyl]propanedioate

dibenzyl 2-[(1-benzyl-2-methylindol-4-yl)methyl]propanedioate (PubChem CID 71193811) has the molecular formula C34H31NO4 and a molecular weight of 517.63 g/mol. Its IUPAC name is dibenzyl 2-[(1-benzyl-2-methylindol-4-yl)methyl]propanedioate.

Molecular Properties

Compound Namedibenzyl 2-[(1-benzyl-2-methylindol-4-yl)methyl]propanedioate
PubChem CID71193811
Molecular FormulaC34H31NO4
Molecular Weight517.63 g/mol
Exact Mass517.23
IUPAC Namedibenzyl 2-[(1-benzyl-2-methylindol-4-yl)methyl]propanedioate
SMILESCc1cc2c(CC(C(=O)OCc3ccccc3)C(=O)OCc3ccccc3)cccc2n1Cc1ccccc1
InChIInChI=1S/C34H31NO4/c1-25-20-30-29(18-11-19-32(30)35(25)22-26-12-5-2-6-13-26)21-31(33(36)38-23-27-14-7-3-8-15-27)34(37)39-24-28-16-9-4-10-17-28/h2-20,31H,21-24H2,1H3
InChIKeyWZEVYGFYXZOOLO-UHFFFAOYSA-N
XLogP6.64
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.63
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze dibenzyl 2-[(1-benzyl-2-methylindol-4-yl)methyl]propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl (2R)-2-(1-benzyl-2-methylindol-4-yl)oxypropanoate
CID 10573011
methyl 2-(1-benzyl-2-methylindol-4-yl)oxy-4-methylpentanoate
CID 59170301
2-(1-benzyl-2-methylindol-4-yl)oxy-2-fluorobutanoic acid
CID 158658145
2-[2-methyl-1-[(4-phenylmethoxy-3-propan-2-ylphenyl)methyl]indol-4-yl]oxyacetic acid
CID 68910046
3-O-benzyl 1-O-methyl (2R)-2-benzylpropanedioate
CID 129391005
benzyl (2S)-2-amino-3-(2-methylphenyl)propanoate
CID 139716301
benzyl 9-benzylpyrido[3,4-b]indole-3-carboxylate
CID 11639750
tetrabenzyl propane-1,1,3,3-tetracarboxylate
CID 139256040
methyl 2-(1-benzyl-2-methylindol-4-yl)oxy-2-cyclohexa-1,5-dien-1-ylacetate
CID 143459590
benzyl 2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(4-fluorophenyl)acetate
CID 175327840
3-O-benzyl 1-O-ethyl 2-ethylpropanedioate
CID 57182542
1-O,1-O-dibenzyl 2-O-ethyl ethane-1,1,2-tricarboxylate
CID 130210104

Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-[(1-benzyl-2-methylindol-4-yl)methyl]propanedioate?
The IUPAC name of dibenzyl 2-[(1-benzyl-2-methylindol-4-yl)methyl]propanedioate (CID 71193811) is dibenzyl 2-[(1-benzyl-2-methylindol-4-yl)methyl]propanedioate.
What is the SMILES notation for dibenzyl 2-[(1-benzyl-2-methylindol-4-yl)methyl]propanedioate?
The canonical SMILES for dibenzyl 2-[(1-benzyl-2-methylindol-4-yl)methyl]propanedioate is Cc1cc2c(CC(C(=O)OCc3ccccc3)C(=O)OCc3ccccc3)cccc2n1Cc1ccccc1.
What is the InChIKey of dibenzyl 2-[(1-benzyl-2-methylindol-4-yl)methyl]propanedioate?
The InChIKey is WZEVYGFYXZOOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31NO4/c1-25-20-30-29(18-11-19-32(30)35(25)22-26-12-5-2-6-13-26)21-31(33(36)38-23-27-14-7-3-8-15-27)34(37)39-24-28-16-9-4-10-17-28/h2-20,31H,21-24H2,1H3.
What are the key properties of dibenzyl 2-[(1-benzyl-2-methylindol-4-yl)methyl]propanedioate?
dibenzyl 2-[(1-benzyl-2-methylindol-4-yl)methyl]propanedioate has a molecular weight of 517.63 g/mol, XLogP of 6.64, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2-[(1-benzyl-2-methylindol-4-yl)methyl]propanedioate is sourced from PubChem (CID 71193811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).