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

C37H38ClF3N4O8S — CID 16678924

IUPAC5-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
SMILESCOc1ccc(S(=O)(=O)N2C(=O)C(c3cc(CN4CCCCC4)ccc3OC)(N3CCC[C@H]3c3ncco3)c3cc(Cl)ccc32)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C35H37ClN4O6S.C2HF3O2/c1-44-26-10-12-27(13-11-26)47(42,43)40-30-14-9-25(36)22-28(30)35(34(40)41,39-19-6-7-31(39)33-37-16-20-46-33)29-21-24(8-15-32(29)45-2)23-38-17-4-3-5-18-38;3-2(4,5)1(6)7/h8-16,20-22,31H,3-7,17-19,23H2,1-2H3;(H,6,7)/t31-,35?;/m0./s1
InChIKeyPBLSZKCVWLAWLZ-STZIVISYSA-N
MW791.24 g/mol
LogP6.78
Rot. Bonds9

About 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

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 (PubChem CID 16678924) has the molecular formula C37H38ClF3N4O8S and a molecular weight of 791.24 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID16678924
Molecular FormulaC37H38ClF3N4O8S
Molecular Weight791.24 g/mol
Exact Mass790.21
IUPAC Name5-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
SMILESCOc1ccc(S(=O)(=O)N2C(=O)C(c3cc(CN4CCCCC4)ccc3OC)(N3CCC[C@H]3c3ncco3)c3cc(Cl)ccc32)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C35H37ClN4O6S.C2HF3O2/c1-44-26-10-12-27(13-11-26)47(42,43)40-30-14-9-25(36)22-28(30)35(34(40)41,39-19-6-7-31(39)33-37-16-20-46-33)29-21-24(8-15-32(29)45-2)23-38-17-4-3-5-18-38;3-2(4,5)1(6)7/h8-16,20-22,31H,3-7,17-19,23H2,1-2H3;(H,6,7)/t31-,35?;/m0./s1
InChIKeyPBLSZKCVWLAWLZ-STZIVISYSA-N
XLogP6.78
TPSA142.72 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.24
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(S(=O)(=O)N2C(=O)C(c3cc(CN4CCCCC4)ccc3OC)(N3CCC[C@H]3c3ncco3)c3cc(Cl)ccc32)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is PBLSZKCVWLAWLZ-STZIVISYSA-N. The full InChI is InChI=1S/C35H37ClN4O6S.C2HF3O2/c1-44-26-10-12-27(13-11-26)47(42,43)40-30-14-9-25(36)22-28(30)35(34(40)41,39-19-6-7-31(39)33-37-16-20-46-33)29-21-24(8-15-32(29)45-2)23-38-17-4-3-5-18-38;3-2(4,5)1(6)7/h8-16,20-22,31H,3-7,17-19,23H2,1-2H3;(H,6,7)/t31-,35?;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 791.24 g/mol, XLogP of 6.78, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 16678924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).