(2S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxyphenyl]-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide

C36H46ClN5O7S — CID 11852125

IUPAC(2S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxyphenyl]-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2C(=O)C(c3ccc(CN(C)CCN(C)C)cc3OC)(N3CCC[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC)c1
InChIInChI=1S/C36H46ClN5O7S/c1-38(2)18-19-40(5)23-24-11-14-27(31(20-24)48-7)36(41-17-9-10-30(41)34(43)39(3)4)28-21-25(37)12-15-29(28)42(35(36)44)50(45,46)33-16-13-26(47-6)22-32(33)49-8/h11-16,20-22,30H,9-10,17-19,23H2,1-8H3/t30-,36?/m0/s1
InChIKeyITKLADSEOKLDDP-GYSVSWRBSA-N
MW728.31 g/mol
LogP3.89
Rot. Bonds13

About (2S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxyphenyl]-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide

(2S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxyphenyl]-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide (PubChem CID 11852125) has the molecular formula C36H46ClN5O7S and a molecular weight of 728.31 g/mol. Its IUPAC name is (2S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxyphenyl]-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxyphenyl]-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide
PubChem CID11852125
Molecular FormulaC36H46ClN5O7S
Molecular Weight728.31 g/mol
Exact Mass727.28
IUPAC Name(2S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxyphenyl]-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2C(=O)C(c3ccc(CN(C)CCN(C)C)cc3OC)(N3CCC[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC)c1
InChIInChI=1S/C36H46ClN5O7S/c1-38(2)18-19-40(5)23-24-11-14-27(31(20-24)48-7)36(41-17-9-10-30(41)34(43)39(3)4)28-21-25(37)12-15-29(28)42(35(36)44)50(45,46)33-16-13-26(47-6)22-32(33)49-8/h11-16,20-22,30H,9-10,17-19,23H2,1-8H3/t30-,36?/m0/s1
InChIKeyITKLADSEOKLDDP-GYSVSWRBSA-N
XLogP3.89
TPSA112.17 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500728.31
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze (2S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxyphenyl]-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxyphenyl]-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxyphenyl]-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide (CID 11852125) is (2S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxyphenyl]-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxyphenyl]-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxyphenyl]-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide is COc1ccc(S(=O)(=O)N2C(=O)C(c3ccc(CN(C)CCN(C)C)cc3OC)(N3CCC[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC)c1.
What is the InChIKey of (2S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxyphenyl]-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide?
The InChIKey is ITKLADSEOKLDDP-GYSVSWRBSA-N. The full InChI is InChI=1S/C36H46ClN5O7S/c1-38(2)18-19-40(5)23-24-11-14-27(31(20-24)48-7)36(41-17-9-10-30(41)34(43)39(3)4)28-21-25(37)12-15-29(28)42(35(36)44)50(45,46)33-16-13-26(47-6)22-32(33)49-8/h11-16,20-22,30H,9-10,17-19,23H2,1-8H3/t30-,36?/m0/s1.
What are the key properties of (2S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxyphenyl]-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide?
(2S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxyphenyl]-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide has a molecular weight of 728.31 g/mol, XLogP of 3.89, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxyphenyl]-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 11852125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).