3-[5-[(4-hydroxypiperidin-1-yl)methyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-oxoindole-5-carbonitrile

C36H37N5O7S — CID 67444464

IUPAC3-[5-[(4-hydroxypiperidin-1-yl)methyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-oxoindole-5-carbonitrile
SMILESCOc1ccc(S(=O)(=O)N2C(=O)C(c3cc(CN4CCC(O)CC4)ccc3OC)(N3CCCC3c3ncco3)c3cc(C#N)ccc32)cc1
InChIInChI=1S/C36H37N5O7S/c1-46-27-7-9-28(10-8-27)49(44,45)41-31-11-5-24(22-37)20-29(31)36(35(41)43,40-16-3-4-32(40)34-38-15-19-48-34)30-21-25(6-12-33(30)47-2)23-39-17-13-26(42)14-18-39/h5-12,15,19-21,26,32,42H,3-4,13-14,16-18,23H2,1-2H3
InChIKeyRLCSBQQQWBDWOB-UHFFFAOYSA-N
MW683.79 g/mol
LogP4.34
Rot. Bonds9

About 3-[5-[(4-hydroxypiperidin-1-yl)methyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-oxoindole-5-carbonitrile

3-[5-[(4-hydroxypiperidin-1-yl)methyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-oxoindole-5-carbonitrile (PubChem CID 67444464) has the molecular formula C36H37N5O7S and a molecular weight of 683.79 g/mol. Its IUPAC name is 3-[5-[(4-hydroxypiperidin-1-yl)methyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-oxoindole-5-carbonitrile.

Molecular Properties

Compound Name3-[5-[(4-hydroxypiperidin-1-yl)methyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-oxoindole-5-carbonitrile
PubChem CID67444464
Molecular FormulaC36H37N5O7S
Molecular Weight683.79 g/mol
Exact Mass683.24
IUPAC Name3-[5-[(4-hydroxypiperidin-1-yl)methyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-oxoindole-5-carbonitrile
SMILESCOc1ccc(S(=O)(=O)N2C(=O)C(c3cc(CN4CCC(O)CC4)ccc3OC)(N3CCCC3c3ncco3)c3cc(C#N)ccc32)cc1
InChIInChI=1S/C36H37N5O7S/c1-46-27-7-9-28(10-8-27)49(44,45)41-31-11-5-24(22-37)20-29(31)36(35(41)43,40-16-3-4-32(40)34-38-15-19-48-34)30-21-25(6-12-33(30)47-2)23-39-17-13-26(42)14-18-39/h5-12,15,19-21,26,32,42H,3-4,13-14,16-18,23H2,1-2H3
InChIKeyRLCSBQQQWBDWOB-UHFFFAOYSA-N
XLogP4.34
TPSA149.44 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.79
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 3-[5-[(4-hydroxypiperidin-1-yl)methyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-oxoindole-5-carbonitrile with MolForge

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Related Compounds

(R)-5-chloro-3-(2-methoxy-5-((4-methylpiperazin-1-yl)methyl)phenyl)-1-(4-methoxyphenylsulfonyl)-3-((S)-2-(oxazol-2-yl)pyrrolidin-1-yl)indolin-2-one
CID 54580518
(R)-5-chloro-3-(5-((dimethylamino)methyl)-2-methoxyphenyl)-1-(4-methoxyphenylsulfonyl)-3-((S)-2-(oxazol-2-yl)pyrrolidin-1-yl)indolin-2-one
CID 54581533
(R)-5-chloro-3-(2-methoxy-5-((methylamino)methyl)phenyl)-1-(4-methoxyphenylsulfonyl)-3-((S)-2-(oxazol-2-yl)pyrrolidin-1-yl)indolin-2-one
CID 54582526
(R)-5-chloro-3-(2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl)-1-(4-methoxyphenylsulfonyl)-3-((S)-2-(oxazol-2-yl)pyrrolidin-1-yl)indolin-2-one
CID 54585431
5-chloro-1-(4-methoxyphenyl)sulfonyl-3-[2-methoxy-5-(piperidin-1-ylmethyl)phenyl]-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one;2,2,2-trifluoroacetic acid
CID 16678924
5-chloro-6-fluoro-3-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one
CID 67442332
5-Chloro-6-fluoro-3-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(4-methoxyphenyl)sulfonyl-3-[2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one
CID 67442336
5-chloro-3-[2-fluoro-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one
CID 67442343
5-Chloro-3-[2-fluoro-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(4-methoxyphenyl)sulfonyl-3-[2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one
CID 67442344
3-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-3-[(2S,4R)-4-fluoro-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-1-(4-methoxyphenyl)sulfonyl-2-oxoindole-5-carbonitrile
CID 67442957
5-chloro-6-fluoro-3-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one
CID 67443076
5-Chloro-6-fluoro-3-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one
CID 67443077

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4-hydroxypiperidin-1-yl)methyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-oxoindole-5-carbonitrile?
The IUPAC name of 3-[5-[(4-hydroxypiperidin-1-yl)methyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-oxoindole-5-carbonitrile (CID 67444464) is 3-[5-[(4-hydroxypiperidin-1-yl)methyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-oxoindole-5-carbonitrile.
What is the SMILES notation for 3-[5-[(4-hydroxypiperidin-1-yl)methyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-oxoindole-5-carbonitrile?
The canonical SMILES for 3-[5-[(4-hydroxypiperidin-1-yl)methyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-oxoindole-5-carbonitrile is COc1ccc(S(=O)(=O)N2C(=O)C(c3cc(CN4CCC(O)CC4)ccc3OC)(N3CCCC3c3ncco3)c3cc(C#N)ccc32)cc1.
What is the InChIKey of 3-[5-[(4-hydroxypiperidin-1-yl)methyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-oxoindole-5-carbonitrile?
The InChIKey is RLCSBQQQWBDWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N5O7S/c1-46-27-7-9-28(10-8-27)49(44,45)41-31-11-5-24(22-37)20-29(31)36(35(41)43,40-16-3-4-32(40)34-38-15-19-48-34)30-21-25(6-12-33(30)47-2)23-39-17-13-26(42)14-18-39/h5-12,15,19-21,26,32,42H,3-4,13-14,16-18,23H2,1-2H3.
What are the key properties of 3-[5-[(4-hydroxypiperidin-1-yl)methyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-oxoindole-5-carbonitrile?
3-[5-[(4-hydroxypiperidin-1-yl)methyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-oxoindole-5-carbonitrile has a molecular weight of 683.79 g/mol, XLogP of 4.34, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4-hydroxypiperidin-1-yl)methyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-oxoindole-5-carbonitrile is sourced from PubChem (CID 67444464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).