1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl pentanoate

C30H30ClF2N3O5S — CID 73388040

IUPAC1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl pentanoate
SMILESCCCCC(=O)OC(C)n1cc(C(=O)c2c(F)ccc(NS(=O)(=O)CCC)c2F)c2cc(-c3ccc(Cl)cc3)cnc21
InChIInChI=1S/C30H30ClF2N3O5S/c1-4-6-7-26(37)41-18(3)36-17-23(22-15-20(16-34-30(22)36)19-8-10-21(31)11-9-19)29(38)27-24(32)12-13-25(28(27)33)35-42(39,40)14-5-2/h8-13,15-18,35H,4-7,14H2,1-3H3
InChIKeyHVINKVPHORZPEU-UHFFFAOYSA-N
MW618.10 g/mol
LogP7.27
Rot. Bonds12

About 1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl pentanoate

1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl pentanoate (PubChem CID 73388040) has the molecular formula C30H30ClF2N3O5S and a molecular weight of 618.10 g/mol. Its IUPAC name is 1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl pentanoate.

Molecular Properties

Compound Name1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl pentanoate
PubChem CID73388040
Molecular FormulaC30H30ClF2N3O5S
Molecular Weight618.10 g/mol
Exact Mass617.16
IUPAC Name1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl pentanoate
SMILESCCCCC(=O)OC(C)n1cc(C(=O)c2c(F)ccc(NS(=O)(=O)CCC)c2F)c2cc(-c3ccc(Cl)cc3)cnc21
InChIInChI=1S/C30H30ClF2N3O5S/c1-4-6-7-26(37)41-18(3)36-17-23(22-15-20(16-34-30(22)36)19-8-10-21(31)11-9-19)29(38)27-24(32)12-13-25(28(27)33)35-42(39,40)14-5-2/h8-13,15-18,35H,4-7,14H2,1-3H3
InChIKeyHVINKVPHORZPEU-UHFFFAOYSA-N
XLogP7.27
TPSA107.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.10
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl pentanoate?
The IUPAC name of 1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl pentanoate (CID 73388040) is 1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl pentanoate.
What is the SMILES notation for 1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl pentanoate?
The canonical SMILES for 1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl pentanoate is CCCCC(=O)OC(C)n1cc(C(=O)c2c(F)ccc(NS(=O)(=O)CCC)c2F)c2cc(-c3ccc(Cl)cc3)cnc21.
What is the InChIKey of 1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl pentanoate?
The InChIKey is HVINKVPHORZPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClF2N3O5S/c1-4-6-7-26(37)41-18(3)36-17-23(22-15-20(16-34-30(22)36)19-8-10-21(31)11-9-19)29(38)27-24(32)12-13-25(28(27)33)35-42(39,40)14-5-2/h8-13,15-18,35H,4-7,14H2,1-3H3.
What are the key properties of 1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl pentanoate?
1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl pentanoate has a molecular weight of 618.10 g/mol, XLogP of 7.27, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl pentanoate is sourced from PubChem (CID 73388040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).