2-[(2S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-2-oxo-3-(2-phenylmethoxyphenyl)indol-3-yl]pyrrolidin-2-yl]-N,N-dimethylacetamide

C37H38ClN3O7S — CID 139979234

IUPAC2-[(2S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-2-oxo-3-(2-phenylmethoxyphenyl)indol-3-yl]pyrrolidin-2-yl]-N,N-dimethylacetamide
SMILESCOc1ccc(S(=O)(=O)N2C(=O)C(c3ccccc3OCc3ccccc3)(N3CCC[C@H]3CC(=O)N(C)C)c3cc(Cl)ccc32)c(OC)c1
InChIInChI=1S/C37H38ClN3O7S/c1-39(2)35(42)22-27-13-10-20-40(27)37(29-14-8-9-15-32(29)48-24-25-11-6-5-7-12-25)30-21-26(38)16-18-31(30)41(36(37)43)49(44,45)34-19-17-28(46-3)23-33(34)47-4/h5-9,11-12,14-19,21,23,27H,10,13,20,22,24H2,1-4H3/t27-,37?/m0/s1
InChIKeyUNBJPRKGRQPCAW-YTCZSSRZSA-N
MW704.25 g/mol
LogP5.86
Rot. Bonds11

About 2-[(2S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-2-oxo-3-(2-phenylmethoxyphenyl)indol-3-yl]pyrrolidin-2-yl]-N,N-dimethylacetamide

2-[(2S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-2-oxo-3-(2-phenylmethoxyphenyl)indol-3-yl]pyrrolidin-2-yl]-N,N-dimethylacetamide (PubChem CID 139979234) has the molecular formula C37H38ClN3O7S and a molecular weight of 704.25 g/mol. Its IUPAC name is 2-[(2S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-2-oxo-3-(2-phenylmethoxyphenyl)indol-3-yl]pyrrolidin-2-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[(2S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-2-oxo-3-(2-phenylmethoxyphenyl)indol-3-yl]pyrrolidin-2-yl]-N,N-dimethylacetamide
PubChem CID139979234
Molecular FormulaC37H38ClN3O7S
Molecular Weight704.25 g/mol
Exact Mass703.21
IUPAC Name2-[(2S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-2-oxo-3-(2-phenylmethoxyphenyl)indol-3-yl]pyrrolidin-2-yl]-N,N-dimethylacetamide
SMILESCOc1ccc(S(=O)(=O)N2C(=O)C(c3ccccc3OCc3ccccc3)(N3CCC[C@H]3CC(=O)N(C)C)c3cc(Cl)ccc32)c(OC)c1
InChIInChI=1S/C37H38ClN3O7S/c1-39(2)35(42)22-27-13-10-20-40(27)37(29-14-8-9-15-32(29)48-24-25-11-6-5-7-12-25)30-21-26(38)16-18-31(30)41(36(37)43)49(44,45)34-19-17-28(46-3)23-33(34)47-4/h5-9,11-12,14-19,21,23,27H,10,13,20,22,24H2,1-4H3/t27-,37?/m0/s1
InChIKeyUNBJPRKGRQPCAW-YTCZSSRZSA-N
XLogP5.86
TPSA105.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.25
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-2-oxo-3-(2-phenylmethoxyphenyl)indol-3-yl]pyrrolidin-2-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[(2S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-2-oxo-3-(2-phenylmethoxyphenyl)indol-3-yl]pyrrolidin-2-yl]-N,N-dimethylacetamide (CID 139979234) is 2-[(2S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-2-oxo-3-(2-phenylmethoxyphenyl)indol-3-yl]pyrrolidin-2-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[(2S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-2-oxo-3-(2-phenylmethoxyphenyl)indol-3-yl]pyrrolidin-2-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[(2S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-2-oxo-3-(2-phenylmethoxyphenyl)indol-3-yl]pyrrolidin-2-yl]-N,N-dimethylacetamide is COc1ccc(S(=O)(=O)N2C(=O)C(c3ccccc3OCc3ccccc3)(N3CCC[C@H]3CC(=O)N(C)C)c3cc(Cl)ccc32)c(OC)c1.
What is the InChIKey of 2-[(2S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-2-oxo-3-(2-phenylmethoxyphenyl)indol-3-yl]pyrrolidin-2-yl]-N,N-dimethylacetamide?
The InChIKey is UNBJPRKGRQPCAW-YTCZSSRZSA-N. The full InChI is InChI=1S/C37H38ClN3O7S/c1-39(2)35(42)22-27-13-10-20-40(27)37(29-14-8-9-15-32(29)48-24-25-11-6-5-7-12-25)30-21-26(38)16-18-31(30)41(36(37)43)49(44,45)34-19-17-28(46-3)23-33(34)47-4/h5-9,11-12,14-19,21,23,27H,10,13,20,22,24H2,1-4H3/t27-,37?/m0/s1.
What are the key properties of 2-[(2S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-2-oxo-3-(2-phenylmethoxyphenyl)indol-3-yl]pyrrolidin-2-yl]-N,N-dimethylacetamide?
2-[(2S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-2-oxo-3-(2-phenylmethoxyphenyl)indol-3-yl]pyrrolidin-2-yl]-N,N-dimethylacetamide has a molecular weight of 704.25 g/mol, XLogP of 5.86, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-2-oxo-3-(2-phenylmethoxyphenyl)indol-3-yl]pyrrolidin-2-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 139979234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).