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

C35H30N4O4S — CID 146634334

IUPACmethyl 2-(2-aminophenyl)-1-(benzenesulfonyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate
SMILESCOC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(-c1ccccc1N)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C35H30N4O4S/c1-43-35(40)30-22-37-34(38(23-25-13-5-2-6-14-25)24-26-15-7-3-8-16-26)33-29(30)21-32(28-19-11-12-20-31(28)36)39(33)44(41,42)27-17-9-4-10-18-27/h2-22H,23-24,36H2,1H3
InChIKeyCKEDYNWHCQIVRL-UHFFFAOYSA-N
MW602.72 g/mol
LogP6.52
Rot. Bonds9

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

methyl 2-(2-aminophenyl)-1-(benzenesulfonyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate (PubChem CID 146634334) has the molecular formula C35H30N4O4S and a molecular weight of 602.72 g/mol. Its IUPAC name is methyl 2-(2-aminophenyl)-1-(benzenesulfonyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-aminophenyl)-1-(benzenesulfonyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate
PubChem CID146634334
Molecular FormulaC35H30N4O4S
Molecular Weight602.72 g/mol
Exact Mass602.20
IUPAC Namemethyl 2-(2-aminophenyl)-1-(benzenesulfonyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate
SMILESCOC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(-c1ccccc1N)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C35H30N4O4S/c1-43-35(40)30-22-37-34(38(23-25-13-5-2-6-14-25)24-26-15-7-3-8-16-26)33-29(30)21-32(28-19-11-12-20-31(28)36)39(33)44(41,42)27-17-9-4-10-18-27/h2-22H,23-24,36H2,1H3
InChIKeyCKEDYNWHCQIVRL-UHFFFAOYSA-N
XLogP6.52
TPSA107.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.72
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-aminophenyl)-1-(benzenesulfonyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate?
The IUPAC name of methyl 2-(2-aminophenyl)-1-(benzenesulfonyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate (CID 146634334) is methyl 2-(2-aminophenyl)-1-(benzenesulfonyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-(2-aminophenyl)-1-(benzenesulfonyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate?
The canonical SMILES for methyl 2-(2-aminophenyl)-1-(benzenesulfonyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate is COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(-c1ccccc1N)n2S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 2-(2-aminophenyl)-1-(benzenesulfonyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate?
The InChIKey is CKEDYNWHCQIVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30N4O4S/c1-43-35(40)30-22-37-34(38(23-25-13-5-2-6-14-25)24-26-15-7-3-8-16-26)33-29(30)21-32(28-19-11-12-20-31(28)36)39(33)44(41,42)27-17-9-4-10-18-27/h2-22H,23-24,36H2,1H3.
What are the key properties of methyl 2-(2-aminophenyl)-1-(benzenesulfonyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate?
methyl 2-(2-aminophenyl)-1-(benzenesulfonyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate has a molecular weight of 602.72 g/mol, XLogP of 6.52, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-aminophenyl)-1-(benzenesulfonyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate is sourced from PubChem (CID 146634334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).