methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(4-chloro-2-fluorophenyl)-1H-pyrrole-3-carboxylate

C25H17ClFN3O4S — CID 165391912

IUPACmethyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(4-chloro-2-fluorophenyl)-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccnc3c2ccn3S(=O)(=O)c2ccccc2)[nH]c1-c1ccc(Cl)cc1F
InChIInChI=1S/C25H17ClFN3O4S/c1-34-25(31)20-14-22(29-23(20)19-8-7-15(26)13-21(19)27)17-9-11-28-24-18(17)10-12-30(24)35(32,33)16-5-3-2-4-6-16/h2-14,29H,1H3
InChIKeyBNDVHCGWOYAPDF-UHFFFAOYSA-N
MW509.95 g/mol
LogP5.51
Rot. Bonds5

About methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(4-chloro-2-fluorophenyl)-1H-pyrrole-3-carboxylate

methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(4-chloro-2-fluorophenyl)-1H-pyrrole-3-carboxylate (PubChem CID 165391912) has the molecular formula C25H17ClFN3O4S and a molecular weight of 509.95 g/mol. Its IUPAC name is methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(4-chloro-2-fluorophenyl)-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(4-chloro-2-fluorophenyl)-1H-pyrrole-3-carboxylate
PubChem CID165391912
Molecular FormulaC25H17ClFN3O4S
Molecular Weight509.95 g/mol
Exact Mass509.06
IUPAC Namemethyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(4-chloro-2-fluorophenyl)-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccnc3c2ccn3S(=O)(=O)c2ccccc2)[nH]c1-c1ccc(Cl)cc1F
InChIInChI=1S/C25H17ClFN3O4S/c1-34-25(31)20-14-22(29-23(20)19-8-7-15(26)13-21(19)27)17-9-11-28-24-18(17)10-12-30(24)35(32,33)16-5-3-2-4-6-16/h2-14,29H,1H3
InChIKeyBNDVHCGWOYAPDF-UHFFFAOYSA-N
XLogP5.51
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.95
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(4-chloro-2-fluorophenyl)-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(4-chloro-2-fluorophenyl)-1H-pyrrole-3-carboxylate (CID 165391912) is methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(4-chloro-2-fluorophenyl)-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(4-chloro-2-fluorophenyl)-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(4-chloro-2-fluorophenyl)-1H-pyrrole-3-carboxylate is COC(=O)c1cc(-c2ccnc3c2ccn3S(=O)(=O)c2ccccc2)[nH]c1-c1ccc(Cl)cc1F.
What is the InChIKey of methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(4-chloro-2-fluorophenyl)-1H-pyrrole-3-carboxylate?
The InChIKey is BNDVHCGWOYAPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClFN3O4S/c1-34-25(31)20-14-22(29-23(20)19-8-7-15(26)13-21(19)27)17-9-11-28-24-18(17)10-12-30(24)35(32,33)16-5-3-2-4-6-16/h2-14,29H,1H3.
What are the key properties of methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(4-chloro-2-fluorophenyl)-1H-pyrrole-3-carboxylate?
methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(4-chloro-2-fluorophenyl)-1H-pyrrole-3-carboxylate has a molecular weight of 509.95 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(4-chloro-2-fluorophenyl)-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 165391912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).