[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] (2S,4S)-1-(3,4-dichlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate

C28H24Cl2N2O6S — CID 98418846

IUPAC[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] (2S,4S)-1-(3,4-dichlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
SMILESCn1c(-c2ccccc2)c(C(=O)COC(=O)[C@@H]2C[C@H](O)CN2S(=O)(=O)c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIInChI=1S/C28H24Cl2N2O6S/c1-31-23-10-6-5-9-20(23)26(27(31)17-7-3-2-4-8-17)25(34)16-38-28(35)24-13-18(33)15-32(24)39(36,37)19-11-12-21(29)22(30)14-19/h2-12,14,18,24,33H,13,15-16H2,1H3/t18-,24-/m0/s1
InChIKeyGZIGPHBFSOFQHT-UUOWRZLLSA-N
MW587.48 g/mol
LogP4.70
Rot. Bonds7

About [2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] (2S,4S)-1-(3,4-dichlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate

[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] (2S,4S)-1-(3,4-dichlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 98418846) has the molecular formula C28H24Cl2N2O6S and a molecular weight of 587.48 g/mol. Its IUPAC name is [2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] (2S,4S)-1-(3,4-dichlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] (2S,4S)-1-(3,4-dichlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
PubChem CID98418846
Molecular FormulaC28H24Cl2N2O6S
Molecular Weight587.48 g/mol
Exact Mass586.07
IUPAC Name[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] (2S,4S)-1-(3,4-dichlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
SMILESCn1c(-c2ccccc2)c(C(=O)COC(=O)[C@@H]2C[C@H](O)CN2S(=O)(=O)c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIInChI=1S/C28H24Cl2N2O6S/c1-31-23-10-6-5-9-20(23)26(27(31)17-7-3-2-4-8-17)25(34)16-38-28(35)24-13-18(33)15-32(24)39(36,37)19-11-12-21(29)22(30)14-19/h2-12,14,18,24,33H,13,15-16H2,1H3/t18-,24-/m0/s1
InChIKeyGZIGPHBFSOFQHT-UUOWRZLLSA-N
XLogP4.70
TPSA105.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.48
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(2-chlorophenyl)-2-oxoethyl] (2R,4S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 40786871
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (2R,4R)-1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 2481818
[2-(5-chloro-2-phenoxyanilino)-2-oxoethyl] (2R,4S)-1-(3,4-dichlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 98418843
(2S,4R)-1-(3,4-dichlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 2078806
[2-(3,4-difluorophenyl)-2-oxoethyl] (2S,4S)-1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 7041899
(2-amino-2-oxoethyl) (2S,4S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 11934568
[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 4842179
[2-[6-amino-1-benzyl-3-(2-methoxy-2-oxoethyl)-2,4-dioxopyrimidin-5-yl]-2-oxoethyl] (2S,4R)-4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylate
CID 99683235
[2-[6-amino-1-benzyl-3-(2-methoxy-2-oxoethyl)-2,4-dioxopyrimidin-5-yl]-2-oxoethyl] (2S,4S)-4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylate
CID 99683233
[2-oxo-2-(3-phenylpropylamino)ethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55307949
[2-(3-chloro-2-methylanilino)-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55925558
(2S,4R)-1-(3-chloro-4-methoxyphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 63841637

Frequently Asked Questions

What is the IUPAC name of [2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] (2S,4S)-1-(3,4-dichlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of [2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] (2S,4S)-1-(3,4-dichlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate (CID 98418846) is [2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] (2S,4S)-1-(3,4-dichlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for [2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] (2S,4S)-1-(3,4-dichlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for [2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] (2S,4S)-1-(3,4-dichlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate is Cn1c(-c2ccccc2)c(C(=O)COC(=O)[C@@H]2C[C@H](O)CN2S(=O)(=O)c2ccc(Cl)c(Cl)c2)c2ccccc21.
What is the InChIKey of [2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] (2S,4S)-1-(3,4-dichlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is GZIGPHBFSOFQHT-UUOWRZLLSA-N. The full InChI is InChI=1S/C28H24Cl2N2O6S/c1-31-23-10-6-5-9-20(23)26(27(31)17-7-3-2-4-8-17)25(34)16-38-28(35)24-13-18(33)15-32(24)39(36,37)19-11-12-21(29)22(30)14-19/h2-12,14,18,24,33H,13,15-16H2,1H3/t18-,24-/m0/s1.
What are the key properties of [2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] (2S,4S)-1-(3,4-dichlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] (2S,4S)-1-(3,4-dichlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 587.48 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] (2S,4S)-1-(3,4-dichlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 98418846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).