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

C37H30N6O4S — CID 146634898

IUPACmethyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(triazol-2-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate
SMILESCOC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(-c1cccc(-n3nccn3)c1)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C37H30N6O4S/c1-47-37(44)33-24-38-36(41(25-27-12-5-2-6-13-27)26-28-14-7-3-8-15-28)35-32(33)23-34(42(35)48(45,46)31-18-9-4-10-19-31)29-16-11-17-30(22-29)43-39-20-21-40-43/h2-24H,25-26H2,1H3
InChIKeyCADNKKIBOSCPKG-UHFFFAOYSA-N
MW654.75 g/mol
LogP6.51
Rot. Bonds10

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

methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(triazol-2-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate (PubChem CID 146634898) has the molecular formula C37H30N6O4S and a molecular weight of 654.75 g/mol. Its IUPAC name is methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(triazol-2-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(triazol-2-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate
PubChem CID146634898
Molecular FormulaC37H30N6O4S
Molecular Weight654.75 g/mol
Exact Mass654.20
IUPAC Namemethyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(triazol-2-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate
SMILESCOC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(-c1cccc(-n3nccn3)c1)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C37H30N6O4S/c1-47-37(44)33-24-38-36(41(25-27-12-5-2-6-13-27)26-28-14-7-3-8-15-28)35-32(33)23-34(42(35)48(45,46)31-18-9-4-10-19-31)29-16-11-17-30(22-29)43-39-20-21-40-43/h2-24H,25-26H2,1H3
InChIKeyCADNKKIBOSCPKG-UHFFFAOYSA-N
XLogP6.51
TPSA112.21 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.75
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(triazol-2-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate?
The IUPAC name of methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(triazol-2-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate (CID 146634898) is methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(triazol-2-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate.
What is the SMILES notation for methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(triazol-2-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate?
The canonical SMILES for methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(triazol-2-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate is COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(-c1cccc(-n3nccn3)c1)n2S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(triazol-2-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate?
The InChIKey is CADNKKIBOSCPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30N6O4S/c1-47-37(44)33-24-38-36(41(25-27-12-5-2-6-13-27)26-28-14-7-3-8-15-28)35-32(33)23-34(42(35)48(45,46)31-18-9-4-10-19-31)29-16-11-17-30(22-29)43-39-20-21-40-43/h2-24H,25-26H2,1H3.
What are the key properties of methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(triazol-2-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate?
methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(triazol-2-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate has a molecular weight of 654.75 g/mol, XLogP of 6.51, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(triazol-2-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate is sourced from PubChem (CID 146634898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).