methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-fluoro-3-(2-methyltetrazol-5-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate

C37H30FN7O4S — CID 146635248

IUPACmethyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-fluoro-3-(2-methyltetrazol-5-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate
SMILESCOC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(-c1cccc(-c3nnn(C)n3)c1F)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C37H30FN7O4S/c1-43-41-35(40-42-43)29-20-12-19-28(33(29)38)32-21-30-31(37(46)49-2)22-39-36(34(30)45(32)50(47,48)27-17-10-5-11-18-27)44(23-25-13-6-3-7-14-25)24-26-15-8-4-9-16-26/h3-22H,23-24H2,1-2H3
InChIKeyRWFVGPSWUXACAO-UHFFFAOYSA-N
MW687.76 g/mol
LogP6.26
Rot. Bonds10

About methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-fluoro-3-(2-methyltetrazol-5-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate

methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-fluoro-3-(2-methyltetrazol-5-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate (PubChem CID 146635248) has the molecular formula C37H30FN7O4S and a molecular weight of 687.76 g/mol. Its IUPAC name is methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-fluoro-3-(2-methyltetrazol-5-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-fluoro-3-(2-methyltetrazol-5-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate
PubChem CID146635248
Molecular FormulaC37H30FN7O4S
Molecular Weight687.76 g/mol
Exact Mass687.21
IUPAC Namemethyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-fluoro-3-(2-methyltetrazol-5-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate
SMILESCOC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(-c1cccc(-c3nnn(C)n3)c1F)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C37H30FN7O4S/c1-43-41-35(40-42-43)29-20-12-19-28(33(29)38)32-21-30-31(37(46)49-2)22-39-36(34(30)45(32)50(47,48)27-17-10-5-11-18-27)44(23-25-13-6-3-7-14-25)24-26-15-8-4-9-16-26/h3-22H,23-24H2,1-2H3
InChIKeyRWFVGPSWUXACAO-UHFFFAOYSA-N
XLogP6.26
TPSA125.10 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500687.76
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-fluoro-3-(2-methyltetrazol-5-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate?
The IUPAC name of methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-fluoro-3-(2-methyltetrazol-5-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate (CID 146635248) is methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-fluoro-3-(2-methyltetrazol-5-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate.
What is the SMILES notation for methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-fluoro-3-(2-methyltetrazol-5-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate?
The canonical SMILES for methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-fluoro-3-(2-methyltetrazol-5-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate is COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(-c1cccc(-c3nnn(C)n3)c1F)n2S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-fluoro-3-(2-methyltetrazol-5-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate?
The InChIKey is RWFVGPSWUXACAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30FN7O4S/c1-43-41-35(40-42-43)29-20-12-19-28(33(29)38)32-21-30-31(37(46)49-2)22-39-36(34(30)45(32)50(47,48)27-17-10-5-11-18-27)44(23-25-13-6-3-7-14-25)24-26-15-8-4-9-16-26/h3-22H,23-24H2,1-2H3.
What are the key properties of methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-fluoro-3-(2-methyltetrazol-5-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate?
methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-fluoro-3-(2-methyltetrazol-5-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate has a molecular weight of 687.76 g/mol, XLogP of 6.26, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-fluoro-3-(2-methyltetrazol-5-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate is sourced from PubChem (CID 146635248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).