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

C37H31N7O4S — CID 146635228

IUPACmethyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(2-methyltetrazol-5-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate
SMILESCOC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(-c1cccc(-c3nnn(C)n3)c1)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C37H31N7O4S/c1-42-40-35(39-41-42)29-18-12-17-28(21-29)33-22-31-32(37(45)48-2)23-38-36(34(31)44(33)49(46,47)30-19-10-5-11-20-30)43(24-26-13-6-3-7-14-26)25-27-15-8-4-9-16-27/h3-23H,24-25H2,1-2H3
InChIKeyUYMMLMLLCXFRBJ-UHFFFAOYSA-N
MW669.77 g/mol
LogP6.12
Rot. Bonds10

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

methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(2-methyltetrazol-5-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate (PubChem CID 146635228) has the molecular formula C37H31N7O4S and a molecular weight of 669.77 g/mol. Its IUPAC name is methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(2-methyltetrazol-5-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(2-methyltetrazol-5-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate
PubChem CID146635228
Molecular FormulaC37H31N7O4S
Molecular Weight669.77 g/mol
Exact Mass669.22
IUPAC Namemethyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(2-methyltetrazol-5-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate
SMILESCOC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(-c1cccc(-c3nnn(C)n3)c1)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C37H31N7O4S/c1-42-40-35(39-41-42)29-18-12-17-28(21-29)33-22-31-32(37(45)48-2)23-38-36(34(31)44(33)49(46,47)30-19-10-5-11-20-30)43(24-26-13-6-3-7-14-26)25-27-15-8-4-9-16-27/h3-23H,24-25H2,1-2H3
InChIKeyUYMMLMLLCXFRBJ-UHFFFAOYSA-N
XLogP6.12
TPSA125.10 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500669.77
LogP ≤ 56.12
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-[3-(2-methyltetrazol-5-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate?
The IUPAC name of methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(2-methyltetrazol-5-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate (CID 146635228) is methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[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-[3-(2-methyltetrazol-5-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate?
The canonical SMILES for methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[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)c1)n2S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(2-methyltetrazol-5-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate?
The InChIKey is UYMMLMLLCXFRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31N7O4S/c1-42-40-35(39-41-42)29-18-12-17-28(21-29)33-22-31-32(37(45)48-2)23-38-36(34(31)44(33)49(46,47)30-19-10-5-11-20-30)43(24-26-13-6-3-7-14-26)25-27-15-8-4-9-16-27/h3-23H,24-25H2,1-2H3.
What are the key properties of methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(2-methyltetrazol-5-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate?
methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(2-methyltetrazol-5-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate has a molecular weight of 669.77 g/mol, XLogP of 6.12, 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-[3-(2-methyltetrazol-5-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate is sourced from PubChem (CID 146635228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).