methyl (3S)-3-[(3S)-3-methoxycarbonyl-1-methyl-2-oxoindol-3-yl]-1-methyl-2-oxoindole-3-carboxylate

C22H20N2O6 — CID 122219444

IUPACmethyl (3S)-3-[(3S)-3-methoxycarbonyl-1-methyl-2-oxoindol-3-yl]-1-methyl-2-oxoindole-3-carboxylate
SMILESCOC(=O)[C@@]1([C@]2(C(=O)OC)C(=O)N(C)c3ccccc32)C(=O)N(C)c2ccccc21
InChIInChI=1S/C22H20N2O6/c1-23-15-11-7-5-9-13(15)21(17(23)25,19(27)29-3)22(20(28)30-4)14-10-6-8-12-16(14)24(2)18(22)26/h5-12H,1-4H3/t21-,22-/m0/s1
InChIKeySCKCZVXHMAMKON-VXKWHMMOSA-N
MW408.41 g/mol
LogP1.16
Rot. Bonds3

About methyl (3S)-3-[(3S)-3-methoxycarbonyl-1-methyl-2-oxoindol-3-yl]-1-methyl-2-oxoindole-3-carboxylate

methyl (3S)-3-[(3S)-3-methoxycarbonyl-1-methyl-2-oxoindol-3-yl]-1-methyl-2-oxoindole-3-carboxylate (PubChem CID 122219444) has the molecular formula C22H20N2O6 and a molecular weight of 408.41 g/mol. Its IUPAC name is methyl (3S)-3-[(3S)-3-methoxycarbonyl-1-methyl-2-oxoindol-3-yl]-1-methyl-2-oxoindole-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-3-[(3S)-3-methoxycarbonyl-1-methyl-2-oxoindol-3-yl]-1-methyl-2-oxoindole-3-carboxylate
PubChem CID122219444
Molecular FormulaC22H20N2O6
Molecular Weight408.41 g/mol
Exact Mass408.13
IUPAC Namemethyl (3S)-3-[(3S)-3-methoxycarbonyl-1-methyl-2-oxoindol-3-yl]-1-methyl-2-oxoindole-3-carboxylate
SMILESCOC(=O)[C@@]1([C@]2(C(=O)OC)C(=O)N(C)c3ccccc32)C(=O)N(C)c2ccccc21
InChIInChI=1S/C22H20N2O6/c1-23-15-11-7-5-9-13(15)21(17(23)25,19(27)29-3)22(20(28)30-4)14-10-6-8-12-16(14)24(2)18(22)26/h5-12H,1-4H3/t21-,22-/m0/s1
InChIKeySCKCZVXHMAMKON-VXKWHMMOSA-N
XLogP1.16
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (3R)-1-methyl-2-oxo-3-propan-2-ylindole-3-carboxylate
CID 171828755
methyl (3S)-3-(3,4-dimethoxyphenyl)-1-methyl-2-oxoindole-3-carboxylate
CID 102310906
methyl (E)-3-(1,3-dimethyl-2-oxoindol-3-yl)prop-2-enoate
CID 57389469
(3R)-3-hydroxy-1,3-dimethylindol-2-one
CID 102086681
3-acetyl-1,3-dimethylindol-2-one
CID 71513470
methyl N-[2-[3-[3-[2-(methoxycarbonylamino)ethyl]-1-methyl-2-oxoindol-3-yl]-1-methyl-2-oxoindol-3-yl]ethyl]carbamate
CID 132572136
ethyl 3-fluoro-1-methyl-2-oxoindole-3-carboxylate
CID 135043371
1,3,3,4,4-pentamethylquinolin-2-one
CID 57425073
methyl (2R)-3-bromo-2-[(3R)-3-hydroxy-1-methyl-2-oxoindol-3-yl]propanoate
CID 102189808
ethane;1-methyl-3-[1-methyl-3-(methylcarbamoylamino)-2-oxoindol-3-yl]urea
CID 54082692
(3S)-1,3-dimethyl-3-phenylsulfanylindol-2-one
CID 139037177
methyl 1'-methyl-2'-oxo-4-phenylspiro[cyclopenta-1,3-diene-5,3'-indole]-1-carboxylate
CID 134845126

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(3S)-3-methoxycarbonyl-1-methyl-2-oxoindol-3-yl]-1-methyl-2-oxoindole-3-carboxylate?
The IUPAC name of methyl (3S)-3-[(3S)-3-methoxycarbonyl-1-methyl-2-oxoindol-3-yl]-1-methyl-2-oxoindole-3-carboxylate (CID 122219444) is methyl (3S)-3-[(3S)-3-methoxycarbonyl-1-methyl-2-oxoindol-3-yl]-1-methyl-2-oxoindole-3-carboxylate.
What is the SMILES notation for methyl (3S)-3-[(3S)-3-methoxycarbonyl-1-methyl-2-oxoindol-3-yl]-1-methyl-2-oxoindole-3-carboxylate?
The canonical SMILES for methyl (3S)-3-[(3S)-3-methoxycarbonyl-1-methyl-2-oxoindol-3-yl]-1-methyl-2-oxoindole-3-carboxylate is COC(=O)[C@@]1([C@]2(C(=O)OC)C(=O)N(C)c3ccccc32)C(=O)N(C)c2ccccc21.
What is the InChIKey of methyl (3S)-3-[(3S)-3-methoxycarbonyl-1-methyl-2-oxoindol-3-yl]-1-methyl-2-oxoindole-3-carboxylate?
The InChIKey is SCKCZVXHMAMKON-VXKWHMMOSA-N. The full InChI is InChI=1S/C22H20N2O6/c1-23-15-11-7-5-9-13(15)21(17(23)25,19(27)29-3)22(20(28)30-4)14-10-6-8-12-16(14)24(2)18(22)26/h5-12H,1-4H3/t21-,22-/m0/s1.
What are the key properties of methyl (3S)-3-[(3S)-3-methoxycarbonyl-1-methyl-2-oxoindol-3-yl]-1-methyl-2-oxoindole-3-carboxylate?
methyl (3S)-3-[(3S)-3-methoxycarbonyl-1-methyl-2-oxoindol-3-yl]-1-methyl-2-oxoindole-3-carboxylate has a molecular weight of 408.41 g/mol, XLogP of 1.16, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[(3S)-3-methoxycarbonyl-1-methyl-2-oxoindol-3-yl]-1-methyl-2-oxoindole-3-carboxylate is sourced from PubChem (CID 122219444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).