ethyl (2S)-2-[(3S)-1-benzyl-3-(1-benzyl-5-bromoindol-3-yl)-2-oxoindol-3-yl]-2-hydroxyacetate

C34H29BrN2O4 — CID 134948131

IUPACethyl (2S)-2-[(3S)-1-benzyl-3-(1-benzyl-5-bromoindol-3-yl)-2-oxoindol-3-yl]-2-hydroxyacetate
SMILESCCOC(=O)[C@@H](O)[C@@]1(c2cn(Cc3ccccc3)c3ccc(Br)cc23)C(=O)N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C34H29BrN2O4/c1-2-41-32(39)31(38)34(27-15-9-10-16-30(27)37(33(34)40)21-24-13-7-4-8-14-24)28-22-36(20-23-11-5-3-6-12-23)29-18-17-25(35)19-26(28)29/h3-19,22,31,38H,2,20-21H2,1H3/t31-,34-/m1/s1
InChIKeyKWLXNUUYMFNOHF-QIKUIUABSA-N
MW609.52 g/mol
LogP6.21
Rot. Bonds8

About ethyl (2S)-2-[(3S)-1-benzyl-3-(1-benzyl-5-bromoindol-3-yl)-2-oxoindol-3-yl]-2-hydroxyacetate

ethyl (2S)-2-[(3S)-1-benzyl-3-(1-benzyl-5-bromoindol-3-yl)-2-oxoindol-3-yl]-2-hydroxyacetate (PubChem CID 134948131) has the molecular formula C34H29BrN2O4 and a molecular weight of 609.52 g/mol. Its IUPAC name is ethyl (2S)-2-[(3S)-1-benzyl-3-(1-benzyl-5-bromoindol-3-yl)-2-oxoindol-3-yl]-2-hydroxyacetate.

Molecular Properties

Compound Nameethyl (2S)-2-[(3S)-1-benzyl-3-(1-benzyl-5-bromoindol-3-yl)-2-oxoindol-3-yl]-2-hydroxyacetate
PubChem CID134948131
Molecular FormulaC34H29BrN2O4
Molecular Weight609.52 g/mol
Exact Mass608.13
IUPAC Nameethyl (2S)-2-[(3S)-1-benzyl-3-(1-benzyl-5-bromoindol-3-yl)-2-oxoindol-3-yl]-2-hydroxyacetate
SMILESCCOC(=O)[C@@H](O)[C@@]1(c2cn(Cc3ccccc3)c3ccc(Br)cc23)C(=O)N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C34H29BrN2O4/c1-2-41-32(39)31(38)34(27-15-9-10-16-30(27)37(33(34)40)21-24-13-7-4-8-14-24)28-22-36(20-23-11-5-3-6-12-23)29-18-17-25(35)19-26(28)29/h3-19,22,31,38H,2,20-21H2,1H3/t31-,34-/m1/s1
InChIKeyKWLXNUUYMFNOHF-QIKUIUABSA-N
XLogP6.21
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.52
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (2S)-2-[(3S)-1-benzyl-3-(1-benzyl-5-bromoindol-3-yl)-2-oxoindol-3-yl]-2-hydroxyacetate with MolForge

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Related Compounds

ethyl (2S)-2-[(3S)-1-benzyl-3-(1-benzylindol-3-yl)-2-oxoindol-3-yl]-2-hydroxyacetate
CID 102443810
ethyl 6-bromo-1-[(3-chlorophenyl)methyl]-4-oxoquinoline-3-carboxylate
CID 94674290
ethyl 3-(1-benzyl-3-methyl-2-oxoindol-3-yl)propanoate
CID 122370886
[5-bromo-1-[(4-propan-2-ylphenyl)methyl]indol-3-yl]-phenylmethanone;ethyl formate
CID 175264593
(1-benzyl-3-cyano-2-oxoindol-3-yl) ethyl carbonate
CID 102343309
methyl 3-[(1-benzyl-6-bromo-4-oxoquinoline-3-carbonyl)amino]propanoate
CID 118585678
1-benzyl-5-bromo-3-hydroxy-3-(hydroxymethyl)indol-2-one
CID 102334862
1-benzyl-6-bromo-4-oxo-N-(3-oxobutyl)quinoline-3-carboxamide
CID 126652525
1-benzyl-5-bromo-3,3-difluoroindol-2-one
CID 102306574
1-[5-bromo-1-[(4-methylphenyl)methyl]indol-3-yl]ethanone
CID 83526142
2-(1-benzyl-3-hydroxy-2-oxoindol-3-yl)butanoate
CID 57374959
1-[5-bromo-1-[(4-chlorophenyl)methyl]indol-3-yl]pentan-1-one
CID 11047765

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(3S)-1-benzyl-3-(1-benzyl-5-bromoindol-3-yl)-2-oxoindol-3-yl]-2-hydroxyacetate?
The IUPAC name of ethyl (2S)-2-[(3S)-1-benzyl-3-(1-benzyl-5-bromoindol-3-yl)-2-oxoindol-3-yl]-2-hydroxyacetate (CID 134948131) is ethyl (2S)-2-[(3S)-1-benzyl-3-(1-benzyl-5-bromoindol-3-yl)-2-oxoindol-3-yl]-2-hydroxyacetate.
What is the SMILES notation for ethyl (2S)-2-[(3S)-1-benzyl-3-(1-benzyl-5-bromoindol-3-yl)-2-oxoindol-3-yl]-2-hydroxyacetate?
The canonical SMILES for ethyl (2S)-2-[(3S)-1-benzyl-3-(1-benzyl-5-bromoindol-3-yl)-2-oxoindol-3-yl]-2-hydroxyacetate is CCOC(=O)[C@@H](O)[C@@]1(c2cn(Cc3ccccc3)c3ccc(Br)cc23)C(=O)N(Cc2ccccc2)c2ccccc21.
What is the InChIKey of ethyl (2S)-2-[(3S)-1-benzyl-3-(1-benzyl-5-bromoindol-3-yl)-2-oxoindol-3-yl]-2-hydroxyacetate?
The InChIKey is KWLXNUUYMFNOHF-QIKUIUABSA-N. The full InChI is InChI=1S/C34H29BrN2O4/c1-2-41-32(39)31(38)34(27-15-9-10-16-30(27)37(33(34)40)21-24-13-7-4-8-14-24)28-22-36(20-23-11-5-3-6-12-23)29-18-17-25(35)19-26(28)29/h3-19,22,31,38H,2,20-21H2,1H3/t31-,34-/m1/s1.
What are the key properties of ethyl (2S)-2-[(3S)-1-benzyl-3-(1-benzyl-5-bromoindol-3-yl)-2-oxoindol-3-yl]-2-hydroxyacetate?
ethyl (2S)-2-[(3S)-1-benzyl-3-(1-benzyl-5-bromoindol-3-yl)-2-oxoindol-3-yl]-2-hydroxyacetate has a molecular weight of 609.52 g/mol, XLogP of 6.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(3S)-1-benzyl-3-(1-benzyl-5-bromoindol-3-yl)-2-oxoindol-3-yl]-2-hydroxyacetate is sourced from PubChem (CID 134948131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).