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

C38H32N6O4S — CID 146634900

IUPACmethyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate
SMILESCOC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(-c1cccc(-c3ncn(C)n3)c1)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C38H32N6O4S/c1-42-26-40-36(41-42)30-18-12-17-29(21-30)34-22-32-33(38(45)48-2)23-39-37(35(32)44(34)49(46,47)31-19-10-5-11-20-31)43(24-27-13-6-3-7-14-27)25-28-15-8-4-9-16-28/h3-23,26H,24-25H2,1-2H3
InChIKeyPNBKGZNZKBCLBQ-UHFFFAOYSA-N
MW668.78 g/mol
LogP6.73
Rot. Bonds10

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

methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate (PubChem CID 146634900) has the molecular formula C38H32N6O4S and a molecular weight of 668.78 g/mol. Its IUPAC name is methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate
PubChem CID146634900
Molecular FormulaC38H32N6O4S
Molecular Weight668.78 g/mol
Exact Mass668.22
IUPAC Namemethyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate
SMILESCOC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(-c1cccc(-c3ncn(C)n3)c1)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C38H32N6O4S/c1-42-26-40-36(41-42)30-18-12-17-29(21-30)34-22-32-33(38(45)48-2)23-39-37(35(32)44(34)49(46,47)31-19-10-5-11-20-31)43(24-27-13-6-3-7-14-27)25-28-15-8-4-9-16-28/h3-23,26H,24-25H2,1-2H3
InChIKeyPNBKGZNZKBCLBQ-UHFFFAOYSA-N
XLogP6.73
TPSA112.21 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.78
LogP ≤ 56.73
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-(1-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate?
The IUPAC name of methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate (CID 146634900) is methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate.
What is the SMILES notation for methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate?
The canonical SMILES for methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate is COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(-c1cccc(-c3ncn(C)n3)c1)n2S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate?
The InChIKey is PNBKGZNZKBCLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32N6O4S/c1-42-26-40-36(41-42)30-18-12-17-29(21-30)34-22-32-33(38(45)48-2)23-39-37(35(32)44(34)49(46,47)31-19-10-5-11-20-31)43(24-27-13-6-3-7-14-27)25-28-15-8-4-9-16-28/h3-23,26H,24-25H2,1-2H3.
What are the key properties of methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate?
methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate has a molecular weight of 668.78 g/mol, XLogP of 6.73, 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-(1-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate is sourced from PubChem (CID 146634900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).