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

C36H39ClFN5O7S — CID 67443077

IUPAC5-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
SMILESCOc1ccc(S(=O)(=O)N2C(=O)C(c3ccc(CN4CCN(CCO)CC4)cc3OC)(N3CCCC3c3ncco3)c3cc(Cl)c(F)cc32)cc1
InChIInChI=1S/C36H39ClFN5O7S/c1-48-25-6-8-26(9-7-25)51(46,47)43-32-22-30(38)29(37)21-28(32)36(35(43)45,42-12-3-4-31(42)34-39-11-19-50-34)27-10-5-24(20-33(27)49-2)23-41-15-13-40(14-16-41)17-18-44/h5-11,19-22,31,44H,3-4,12-18,23H2,1-2H3
InChIKeyVQTVOJJXLKXKKC-UHFFFAOYSA-N
MW740.25 g/mol
LogP4.41
Rot. Bonds11

About 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

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 (PubChem CID 67443077) has the molecular formula C36H39ClFN5O7S and a molecular weight of 740.25 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID67443077
Molecular FormulaC36H39ClFN5O7S
Molecular Weight740.25 g/mol
Exact Mass739.22
IUPAC Name5-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
SMILESCOc1ccc(S(=O)(=O)N2C(=O)C(c3ccc(CN4CCN(CCO)CC4)cc3OC)(N3CCCC3c3ncco3)c3cc(Cl)c(F)cc32)cc1
InChIInChI=1S/C36H39ClFN5O7S/c1-48-25-6-8-26(9-7-25)51(46,47)43-32-22-30(38)29(37)21-28(32)36(35(43)45,42-12-3-4-31(42)34-39-11-19-50-34)27-10-5-24(20-33(27)49-2)23-41-15-13-40(14-16-41)17-18-44/h5-11,19-22,31,44H,3-4,12-18,23H2,1-2H3
InChIKeyVQTVOJJXLKXKKC-UHFFFAOYSA-N
XLogP4.41
TPSA128.89 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.25
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(S(=O)(=O)N2C(=O)C(c3ccc(CN4CCN(CCO)CC4)cc3OC)(N3CCCC3c3ncco3)c3cc(Cl)c(F)cc32)cc1.
What is the InChIKey of 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?
The InChIKey is VQTVOJJXLKXKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39ClFN5O7S/c1-48-25-6-8-26(9-7-25)51(46,47)43-32-22-30(38)29(37)21-28(32)36(35(43)45,42-12-3-4-31(42)34-39-11-19-50-34)27-10-5-24(20-33(27)49-2)23-41-15-13-40(14-16-41)17-18-44/h5-11,19-22,31,44H,3-4,12-18,23H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 740.25 g/mol, XLogP of 4.41, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67443077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).