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

C39H33N5O4S — CID 146634457

IUPACmethyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(3-methylpyrazol-1-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate
SMILESCOC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(-c1cccc(-n3ccc(C)n3)c1)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C39H33N5O4S/c1-28-21-22-43(41-28)32-18-12-17-31(23-32)36-24-34-35(39(45)48-2)25-40-38(37(34)44(36)49(46,47)33-19-10-5-11-20-33)42(26-29-13-6-3-7-14-29)27-30-15-8-4-9-16-30/h3-25H,26-27H2,1-2H3
InChIKeyIMDNAVAZAUMMGB-UHFFFAOYSA-N
MW667.79 g/mol
LogP7.43
Rot. Bonds10

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

methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(3-methylpyrazol-1-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate (PubChem CID 146634457) has the molecular formula C39H33N5O4S and a molecular weight of 667.79 g/mol. Its IUPAC name is methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(3-methylpyrazol-1-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(3-methylpyrazol-1-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate
PubChem CID146634457
Molecular FormulaC39H33N5O4S
Molecular Weight667.79 g/mol
Exact Mass667.23
IUPAC Namemethyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(3-methylpyrazol-1-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate
SMILESCOC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(-c1cccc(-n3ccc(C)n3)c1)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C39H33N5O4S/c1-28-21-22-43(41-28)32-18-12-17-31(23-32)36-24-34-35(39(45)48-2)25-40-38(37(34)44(36)49(46,47)33-19-10-5-11-20-33)42(26-29-13-6-3-7-14-29)27-30-15-8-4-9-16-30/h3-25H,26-27H2,1-2H3
InChIKeyIMDNAVAZAUMMGB-UHFFFAOYSA-N
XLogP7.43
TPSA99.32 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.79
LogP ≤ 57.43
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-[3-(3-methylpyrazol-1-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate?
The IUPAC name of methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(3-methylpyrazol-1-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate (CID 146634457) is methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(3-methylpyrazol-1-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate.
What is the SMILES notation for methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(3-methylpyrazol-1-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate?
The canonical SMILES for methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(3-methylpyrazol-1-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate is COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(-c1cccc(-n3ccc(C)n3)c1)n2S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(3-methylpyrazol-1-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate?
The InChIKey is IMDNAVAZAUMMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33N5O4S/c1-28-21-22-43(41-28)32-18-12-17-31(23-32)36-24-34-35(39(45)48-2)25-40-38(37(34)44(36)49(46,47)33-19-10-5-11-20-33)42(26-29-13-6-3-7-14-29)27-30-15-8-4-9-16-30/h3-25H,26-27H2,1-2H3.
What are the key properties of methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(3-methylpyrazol-1-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate?
methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(3-methylpyrazol-1-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate has a molecular weight of 667.79 g/mol, XLogP of 7.43, 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-[3-(3-methylpyrazol-1-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate is sourced from PubChem (CID 146634457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).