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

C35H37ClFN5O6S — CID 67442336

IUPAC5-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
SMILESCOc1ccc(S(=O)(=O)N2C(=O)C(c3ccc(CN4CCN(C)CC4)cc3OC)(N3CCCC3c3ncco3)c3cc(Cl)c(F)cc32)cc1
InChIInChI=1S/C35H37ClFN5O6S/c1-39-14-16-40(17-15-39)22-23-6-11-26(32(19-23)47-3)35(41-13-4-5-30(41)33-38-12-18-48-33)27-20-28(36)29(37)21-31(27)42(34(35)43)49(44,45)25-9-7-24(46-2)8-10-25/h6-12,18-21,30H,4-5,13-17,22H2,1-3H3
InChIKeyGWORTHSAWLAGQR-UHFFFAOYSA-N
MW710.23 g/mol
LogP5.05
Rot. Bonds9

About 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

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 (PubChem CID 67442336) has the molecular formula C35H37ClFN5O6S and a molecular weight of 710.23 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID67442336
Molecular FormulaC35H37ClFN5O6S
Molecular Weight710.23 g/mol
Exact Mass709.21
IUPAC Name5-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
SMILESCOc1ccc(S(=O)(=O)N2C(=O)C(c3ccc(CN4CCN(C)CC4)cc3OC)(N3CCCC3c3ncco3)c3cc(Cl)c(F)cc32)cc1
InChIInChI=1S/C35H37ClFN5O6S/c1-39-14-16-40(17-15-39)22-23-6-11-26(32(19-23)47-3)35(41-13-4-5-30(41)33-38-12-18-48-33)27-20-28(36)29(37)21-31(27)42(34(35)43)49(44,45)25-9-7-24(46-2)8-10-25/h6-12,18-21,30H,4-5,13-17,22H2,1-3H3
InChIKeyGWORTHSAWLAGQR-UHFFFAOYSA-N
XLogP5.05
TPSA108.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.23
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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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
(3R)-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-3-[2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one
CID 54583496
(R)-5-chloro-1-(4-methoxyphenylsulfonyl)-3-(2-methoxypyridin-3-yl)-3-((S)-2-(oxazol-2-yl)pyrrolidin-1-yl)indolin-2-one
CID 54585430
(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
(2S,4R)-1-[5-chloro-1-(4-methoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-fluoro-N,N-dimethylpyrrolidine-2-carboxamide
CID 67043612
(2S,4R)-1-[5-chloro-3-(2-methoxyphenyl)-2-oxo-1-(6-phenoxypyridin-3-yl)sulfonylindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 67044498
[(3R,5S)-1-[5-chloro-3-(2-methoxyphenyl)-2-oxo-1-[(6-phenoxy-3-pyridinyl)sulfonyl]indol-3-yl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate
CID 67044501
5-chloro-3-[5-[(dimethylamino)methyl]-2-fluorophenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one
CID 67442328
5-Chloro-3-[5-[(dimethylamino)methyl]-2-fluorophenyl]-1-(4-methoxyphenyl)sulfonyl-3-[2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one
CID 67442330

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(S(=O)(=O)N2C(=O)C(c3ccc(CN4CCN(C)CC4)cc3OC)(N3CCCC3c3ncco3)c3cc(Cl)c(F)cc32)cc1.
What is the InChIKey of 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?
The InChIKey is GWORTHSAWLAGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37ClFN5O6S/c1-39-14-16-40(17-15-39)22-23-6-11-26(32(19-23)47-3)35(41-13-4-5-30(41)33-38-12-18-48-33)27-20-28(36)29(37)21-31(27)42(34(35)43)49(44,45)25-9-7-24(46-2)8-10-25/h6-12,18-21,30H,4-5,13-17,22H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 710.23 g/mol, XLogP of 5.05, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67442336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).