dibenzyl 2-[(4-bromophenyl)-(2-phenyl-1H-indol-3-yl)methyl]propanedioate

C38H30BrNO4 — CID 141456190

IUPACdibenzyl 2-[(4-bromophenyl)-(2-phenyl-1H-indol-3-yl)methyl]propanedioate
SMILESO=C(OCc1ccccc1)C(C(=O)OCc1ccccc1)C(c1ccc(Br)cc1)c1c(-c2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C38H30BrNO4/c39-30-22-20-28(21-23-30)33(34-31-18-10-11-19-32(31)40-36(34)29-16-8-3-9-17-29)35(37(41)43-24-26-12-4-1-5-13-26)38(42)44-25-27-14-6-2-7-15-27/h1-23,33,35,40H,24-25H2
InChIKeyOPAPSQZSTJZGSB-UHFFFAOYSA-N
MW644.57 g/mol
LogP8.83
Rot. Bonds10

About dibenzyl 2-[(4-bromophenyl)-(2-phenyl-1H-indol-3-yl)methyl]propanedioate

dibenzyl 2-[(4-bromophenyl)-(2-phenyl-1H-indol-3-yl)methyl]propanedioate (PubChem CID 141456190) has the molecular formula C38H30BrNO4 and a molecular weight of 644.57 g/mol. Its IUPAC name is dibenzyl 2-[(4-bromophenyl)-(2-phenyl-1H-indol-3-yl)methyl]propanedioate.

Molecular Properties

Compound Namedibenzyl 2-[(4-bromophenyl)-(2-phenyl-1H-indol-3-yl)methyl]propanedioate
PubChem CID141456190
Molecular FormulaC38H30BrNO4
Molecular Weight644.57 g/mol
Exact Mass643.14
IUPAC Namedibenzyl 2-[(4-bromophenyl)-(2-phenyl-1H-indol-3-yl)methyl]propanedioate
SMILESO=C(OCc1ccccc1)C(C(=O)OCc1ccccc1)C(c1ccc(Br)cc1)c1c(-c2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C38H30BrNO4/c39-30-22-20-28(21-23-30)33(34-31-18-10-11-19-32(31)40-36(34)29-16-8-3-9-17-29)35(37(41)43-24-26-12-4-1-5-13-26)38(42)44-25-27-14-6-2-7-15-27/h1-23,33,35,40H,24-25H2
InChIKeyOPAPSQZSTJZGSB-UHFFFAOYSA-N
XLogP8.83
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.57
LogP ≤ 58.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,1,1-trifluoro-3-phenyl-3-(2-phenyl-1H-indol-3-yl)propan-2-ol
CID 155547914
methyl (2R)-2-(2-phenyl-1H-indol-3-yl)propanoate
CID 146165176
[2-phenyl-2-(2-phenyl-1H-indol-3-yl)ethyl]urea
CID 118908898
2-(4-bromophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid
CID 103664223
3-bromo-1-(2-phenyl-1H-indol-3-yl)propane-1,2-diol
CID 171861369
benzyl 4-bromobenzoate
CID 603177
(1S)-1-(2-phenyl-1H-indol-3-yl)propan-1-ol
CID 82758235
4-bromo-N-(2-phenyl-1H-indol-3-yl)benzamide
CID 12026254
benzyl 2-amino-4-oxobutanoate;9H-pyrido[3,4-b]indole
CID 175356072
benzyl 2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride
CID 3084617
benzyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride
CID 44629900
dibenzyl 3-hydroxypentanedioate
CID 23067924

Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-[(4-bromophenyl)-(2-phenyl-1H-indol-3-yl)methyl]propanedioate?
The IUPAC name of dibenzyl 2-[(4-bromophenyl)-(2-phenyl-1H-indol-3-yl)methyl]propanedioate (CID 141456190) is dibenzyl 2-[(4-bromophenyl)-(2-phenyl-1H-indol-3-yl)methyl]propanedioate.
What is the SMILES notation for dibenzyl 2-[(4-bromophenyl)-(2-phenyl-1H-indol-3-yl)methyl]propanedioate?
The canonical SMILES for dibenzyl 2-[(4-bromophenyl)-(2-phenyl-1H-indol-3-yl)methyl]propanedioate is O=C(OCc1ccccc1)C(C(=O)OCc1ccccc1)C(c1ccc(Br)cc1)c1c(-c2ccccc2)[nH]c2ccccc12.
What is the InChIKey of dibenzyl 2-[(4-bromophenyl)-(2-phenyl-1H-indol-3-yl)methyl]propanedioate?
The InChIKey is OPAPSQZSTJZGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30BrNO4/c39-30-22-20-28(21-23-30)33(34-31-18-10-11-19-32(31)40-36(34)29-16-8-3-9-17-29)35(37(41)43-24-26-12-4-1-5-13-26)38(42)44-25-27-14-6-2-7-15-27/h1-23,33,35,40H,24-25H2.
What are the key properties of dibenzyl 2-[(4-bromophenyl)-(2-phenyl-1H-indol-3-yl)methyl]propanedioate?
dibenzyl 2-[(4-bromophenyl)-(2-phenyl-1H-indol-3-yl)methyl]propanedioate has a molecular weight of 644.57 g/mol, XLogP of 8.83, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2-[(4-bromophenyl)-(2-phenyl-1H-indol-3-yl)methyl]propanedioate is sourced from PubChem (CID 141456190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).