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

C34H30N2O4 — CID 102443810

IUPACethyl (2S)-2-[(3S)-1-benzyl-3-(1-benzylindol-3-yl)-2-oxoindol-3-yl]-2-hydroxyacetate
SMILESCCOC(=O)[C@@H](O)[C@@]1(c2cn(Cc3ccccc3)c3ccccc23)C(=O)N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C34H30N2O4/c1-2-40-32(38)31(37)34(27-18-10-12-20-30(27)36(33(34)39)22-25-15-7-4-8-16-25)28-23-35(21-24-13-5-3-6-14-24)29-19-11-9-17-26(28)29/h3-20,23,31,37H,2,21-22H2,1H3/t31-,34-/m1/s1
InChIKeyYZWIQXOSXCZSCG-QIKUIUABSA-N
MW530.62 g/mol
LogP5.45
Rot. Bonds8

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

ethyl (2S)-2-[(3S)-1-benzyl-3-(1-benzylindol-3-yl)-2-oxoindol-3-yl]-2-hydroxyacetate (PubChem CID 102443810) has the molecular formula C34H30N2O4 and a molecular weight of 530.62 g/mol. Its IUPAC name is ethyl (2S)-2-[(3S)-1-benzyl-3-(1-benzylindol-3-yl)-2-oxoindol-3-yl]-2-hydroxyacetate.

Molecular Properties

Compound Nameethyl (2S)-2-[(3S)-1-benzyl-3-(1-benzylindol-3-yl)-2-oxoindol-3-yl]-2-hydroxyacetate
PubChem CID102443810
Molecular FormulaC34H30N2O4
Molecular Weight530.62 g/mol
Exact Mass530.22
IUPAC Nameethyl (2S)-2-[(3S)-1-benzyl-3-(1-benzylindol-3-yl)-2-oxoindol-3-yl]-2-hydroxyacetate
SMILESCCOC(=O)[C@@H](O)[C@@]1(c2cn(Cc3ccccc3)c3ccccc23)C(=O)N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C34H30N2O4/c1-2-40-32(38)31(37)34(27-18-10-12-20-30(27)36(33(34)39)22-25-15-7-4-8-16-25)28-23-35(21-24-13-5-3-6-14-24)29-19-11-9-17-26(28)29/h3-20,23,31,37H,2,21-22H2,1H3/t31-,34-/m1/s1
InChIKeyYZWIQXOSXCZSCG-QIKUIUABSA-N
XLogP5.45
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.62
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

ethyl (2S)-2-[(3S)-1-benzyl-3-(1-benzyl-5-bromoindol-3-yl)-2-oxoindol-3-yl]-2-hydroxyacetate
CID 134948131
ethyl 3-(1-benzyl-3-methyl-2-oxoindol-3-yl)propanoate
CID 122370886
(1-benzyl-3-cyano-2-oxoindol-3-yl) ethyl carbonate
CID 102343309
ethyl (E)-4-(1-benzylindol-3-yl)-4-hydroxy-2-oxobut-3-enoate
CID 20846074
2-(1-benzyl-3-hydroxy-2-oxoindol-3-yl)butanoate
CID 57374959
ethyl 4-[(3-formylindol-1-yl)methyl]benzoate
CID 3585043
ethyl 1-[(4-methoxycarbonylphenyl)methyl]-4-oxoquinoline-3-carboxylate
CID 122188100
(3R)-1-benzyl-3-[(1S)-1-(2-bromophenyl)-2-nitroethyl]-3-(1-methylindol-3-yl)indol-2-one
CID 122229517
(3S)-1-benzyl-3-hydroxy-3-[(2R)-2-hydroxypropyl]indol-2-one
CID 9177438
(3R)-1-benzyl-3-hydroxy-3-[(2S)-octan-2-yl]indol-2-one
CID 134947968
1-benzyl-N-propylindole-3-carboxamide
CID 24654500
butyl 1-benzyl-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate
CID 144930300

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(3S)-1-benzyl-3-(1-benzylindol-3-yl)-2-oxoindol-3-yl]-2-hydroxyacetate?
The IUPAC name of ethyl (2S)-2-[(3S)-1-benzyl-3-(1-benzylindol-3-yl)-2-oxoindol-3-yl]-2-hydroxyacetate (CID 102443810) is ethyl (2S)-2-[(3S)-1-benzyl-3-(1-benzylindol-3-yl)-2-oxoindol-3-yl]-2-hydroxyacetate.
What is the SMILES notation for ethyl (2S)-2-[(3S)-1-benzyl-3-(1-benzylindol-3-yl)-2-oxoindol-3-yl]-2-hydroxyacetate?
The canonical SMILES for ethyl (2S)-2-[(3S)-1-benzyl-3-(1-benzylindol-3-yl)-2-oxoindol-3-yl]-2-hydroxyacetate is CCOC(=O)[C@@H](O)[C@@]1(c2cn(Cc3ccccc3)c3ccccc23)C(=O)N(Cc2ccccc2)c2ccccc21.
What is the InChIKey of ethyl (2S)-2-[(3S)-1-benzyl-3-(1-benzylindol-3-yl)-2-oxoindol-3-yl]-2-hydroxyacetate?
The InChIKey is YZWIQXOSXCZSCG-QIKUIUABSA-N. The full InChI is InChI=1S/C34H30N2O4/c1-2-40-32(38)31(37)34(27-18-10-12-20-30(27)36(33(34)39)22-25-15-7-4-8-16-25)28-23-35(21-24-13-5-3-6-14-24)29-19-11-9-17-26(28)29/h3-20,23,31,37H,2,21-22H2,1H3/t31-,34-/m1/s1.
What are the key properties of ethyl (2S)-2-[(3S)-1-benzyl-3-(1-benzylindol-3-yl)-2-oxoindol-3-yl]-2-hydroxyacetate?
ethyl (2S)-2-[(3S)-1-benzyl-3-(1-benzylindol-3-yl)-2-oxoindol-3-yl]-2-hydroxyacetate has a molecular weight of 530.62 g/mol, XLogP of 5.45, 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-benzylindol-3-yl)-2-oxoindol-3-yl]-2-hydroxyacetate is sourced from PubChem (CID 102443810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).