5-chloro-1-[4-(difluoromethoxy)phenyl]sulfonyl-3-[2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one

C35H36ClF2N5O6S — CID 67444468

IUPAC5-chloro-1-[4-(difluoromethoxy)phenyl]sulfonyl-3-[2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one
SMILESCOc1ccc(CN2CCN(C)CC2)cc1C1(N2CCC[C@H]2c2ncco2)C(=O)N(S(=O)(=O)c2ccc(OC(F)F)cc2)c2ccc(Cl)cc21
InChIInChI=1S/C35H36ClF2N5O6S/c1-40-15-17-41(18-16-40)22-23-5-12-31(47-2)28(20-23)35(42-14-3-4-30(42)32-39-13-19-48-32)27-21-24(36)6-11-29(27)43(33(35)44)50(45,46)26-9-7-25(8-10-26)49-34(37)38/h5-13,19-21,30,34H,3-4,14-18,22H2,1-2H3/t30-,35?/m0/s1
InChIKeySYIJQPCTMXCRRC-KIYCQYGCSA-N
MW728.22 g/mol
LogP5.50
Rot. Bonds10

About 5-chloro-1-[4-(difluoromethoxy)phenyl]sulfonyl-3-[2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one

5-chloro-1-[4-(difluoromethoxy)phenyl]sulfonyl-3-[2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one (PubChem CID 67444468) has the molecular formula C35H36ClF2N5O6S and a molecular weight of 728.22 g/mol. Its IUPAC name is 5-chloro-1-[4-(difluoromethoxy)phenyl]sulfonyl-3-[2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one.

Molecular Properties

Compound Name5-chloro-1-[4-(difluoromethoxy)phenyl]sulfonyl-3-[2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one
PubChem CID67444468
Molecular FormulaC35H36ClF2N5O6S
Molecular Weight728.22 g/mol
Exact Mass727.20
IUPAC Name5-chloro-1-[4-(difluoromethoxy)phenyl]sulfonyl-3-[2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one
SMILESCOc1ccc(CN2CCN(C)CC2)cc1C1(N2CCC[C@H]2c2ncco2)C(=O)N(S(=O)(=O)c2ccc(OC(F)F)cc2)c2ccc(Cl)cc21
InChIInChI=1S/C35H36ClF2N5O6S/c1-40-15-17-41(18-16-40)22-23-5-12-31(47-2)28(20-23)35(42-14-3-4-30(42)32-39-13-19-48-32)27-21-24(36)6-11-29(27)43(33(35)44)50(45,46)26-9-7-25(8-10-26)49-34(37)38/h5-13,19-21,30,34H,3-4,14-18,22H2,1-2H3/t30-,35?/m0/s1
InChIKeySYIJQPCTMXCRRC-KIYCQYGCSA-N
XLogP5.50
TPSA108.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.22
LogP ≤ 55.50
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-3-(2-methoxy-5-pyridin-4-ylphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide
CID 59867823
(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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[4-(difluoromethoxy)phenyl]sulfonyl-3-[2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one?
The IUPAC name of 5-chloro-1-[4-(difluoromethoxy)phenyl]sulfonyl-3-[2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one (CID 67444468) is 5-chloro-1-[4-(difluoromethoxy)phenyl]sulfonyl-3-[2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one.
What is the SMILES notation for 5-chloro-1-[4-(difluoromethoxy)phenyl]sulfonyl-3-[2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one?
The canonical SMILES for 5-chloro-1-[4-(difluoromethoxy)phenyl]sulfonyl-3-[2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one is COc1ccc(CN2CCN(C)CC2)cc1C1(N2CCC[C@H]2c2ncco2)C(=O)N(S(=O)(=O)c2ccc(OC(F)F)cc2)c2ccc(Cl)cc21.
What is the InChIKey of 5-chloro-1-[4-(difluoromethoxy)phenyl]sulfonyl-3-[2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one?
The InChIKey is SYIJQPCTMXCRRC-KIYCQYGCSA-N. The full InChI is InChI=1S/C35H36ClF2N5O6S/c1-40-15-17-41(18-16-40)22-23-5-12-31(47-2)28(20-23)35(42-14-3-4-30(42)32-39-13-19-48-32)27-21-24(36)6-11-29(27)43(33(35)44)50(45,46)26-9-7-25(8-10-26)49-34(37)38/h5-13,19-21,30,34H,3-4,14-18,22H2,1-2H3/t30-,35?/m0/s1.
What are the key properties of 5-chloro-1-[4-(difluoromethoxy)phenyl]sulfonyl-3-[2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one?
5-chloro-1-[4-(difluoromethoxy)phenyl]sulfonyl-3-[2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one has a molecular weight of 728.22 g/mol, XLogP of 5.50, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[4-(difluoromethoxy)phenyl]sulfonyl-3-[2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one is sourced from PubChem (CID 67444468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).