methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-fluoro-3-(1,3-oxazol-2-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate

C38H29FN4O5S — CID 146634362

IUPACmethyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-fluoro-3-(1,3-oxazol-2-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate
SMILESCOC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(-c1cccc(-c3ncco3)c1F)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C38H29FN4O5S/c1-47-38(44)32-23-41-36(42(24-26-12-5-2-6-13-26)25-27-14-7-3-8-15-27)35-31(32)22-33(43(35)49(45,46)28-16-9-4-10-17-28)29-18-11-19-30(34(29)39)37-40-20-21-48-37/h2-23H,24-25H2,1H3
InChIKeyMLXNMEYDEWUHIY-UHFFFAOYSA-N
MW672.74 g/mol
LogP7.73
Rot. Bonds10

About methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-fluoro-3-(1,3-oxazol-2-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate

methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-fluoro-3-(1,3-oxazol-2-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate (PubChem CID 146634362) has the molecular formula C38H29FN4O5S and a molecular weight of 672.74 g/mol. Its IUPAC name is methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-fluoro-3-(1,3-oxazol-2-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-fluoro-3-(1,3-oxazol-2-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate
PubChem CID146634362
Molecular FormulaC38H29FN4O5S
Molecular Weight672.74 g/mol
Exact Mass672.18
IUPAC Namemethyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-fluoro-3-(1,3-oxazol-2-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate
SMILESCOC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(-c1cccc(-c3ncco3)c1F)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C38H29FN4O5S/c1-47-38(44)32-23-41-36(42(24-26-12-5-2-6-13-26)25-27-14-7-3-8-15-27)35-31(32)22-33(43(35)49(45,46)28-16-9-4-10-17-28)29-18-11-19-30(34(29)39)37-40-20-21-48-37/h2-23H,24-25H2,1H3
InChIKeyMLXNMEYDEWUHIY-UHFFFAOYSA-N
XLogP7.73
TPSA107.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.74
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-fluoro-3-(1,3-oxazol-2-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate?
The IUPAC name of methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-fluoro-3-(1,3-oxazol-2-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate (CID 146634362) is methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-fluoro-3-(1,3-oxazol-2-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate.
What is the SMILES notation for methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-fluoro-3-(1,3-oxazol-2-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate?
The canonical SMILES for methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-fluoro-3-(1,3-oxazol-2-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate is COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(-c1cccc(-c3ncco3)c1F)n2S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-fluoro-3-(1,3-oxazol-2-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate?
The InChIKey is MLXNMEYDEWUHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H29FN4O5S/c1-47-38(44)32-23-41-36(42(24-26-12-5-2-6-13-26)25-27-14-7-3-8-15-27)35-31(32)22-33(43(35)49(45,46)28-16-9-4-10-17-28)29-18-11-19-30(34(29)39)37-40-20-21-48-37/h2-23H,24-25H2,1H3.
What are the key properties of methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-fluoro-3-(1,3-oxazol-2-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate?
methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-fluoro-3-(1,3-oxazol-2-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate has a molecular weight of 672.74 g/mol, XLogP of 7.73, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-fluoro-3-(1,3-oxazol-2-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate is sourced from PubChem (CID 146634362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).