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

C37H30N6O4S — CID 146634899

IUPAC1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylic acid
SMILESCn1cnc(-c2cccc(-c3cc4c(C(=O)O)cnc(N(Cc5ccccc5)Cc5ccccc5)c4n3S(=O)(=O)c3ccccc3)c2)n1
InChIInChI=1S/C37H30N6O4S/c1-41-25-39-35(40-41)29-17-11-16-28(20-29)33-21-31-32(37(44)45)22-38-36(34(31)43(33)48(46,47)30-18-9-4-10-19-30)42(23-26-12-5-2-6-13-26)24-27-14-7-3-8-15-27/h2-22,25H,23-24H2,1H3,(H,44,45)
InChIKeyGPOSDTVLUJYHRX-UHFFFAOYSA-N
MW654.75 g/mol
LogP6.64
Rot. Bonds10

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

1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylic acid (PubChem CID 146634899) has the molecular formula C37H30N6O4S and a molecular weight of 654.75 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylic acid
PubChem CID146634899
Molecular FormulaC37H30N6O4S
Molecular Weight654.75 g/mol
Exact Mass654.20
IUPAC Name1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylic acid
SMILESCn1cnc(-c2cccc(-c3cc4c(C(=O)O)cnc(N(Cc5ccccc5)Cc5ccccc5)c4n3S(=O)(=O)c3ccccc3)c2)n1
InChIInChI=1S/C37H30N6O4S/c1-41-25-39-35(40-41)29-17-11-16-28(20-29)33-21-31-32(37(44)45)22-38-36(34(31)43(33)48(46,47)30-18-9-4-10-19-30)42(23-26-12-5-2-6-13-26)24-27-14-7-3-8-15-27/h2-22,25H,23-24H2,1H3,(H,44,45)
InChIKeyGPOSDTVLUJYHRX-UHFFFAOYSA-N
XLogP6.64
TPSA123.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.75
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

4-[Benzyl-(4-fluorophenyl)sulfonylamino]-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 70005259
Methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-(7-fluoro-1-methylindol-6-yl)pyrrolo[2,3-c]pyridine-4-carboxylate
CID 146634361
methyl 7-(dibenzylamino)-2-[3-(1,5-dimethyl-1,2,4-triazol-3-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
CID 146634392
7-(dibenzylamino)-2-[2-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid
CID 146634394
Methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-fluoro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate
CID 146634497
Methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-fluoro-3-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate
CID 146634921
7-(dibenzylamino)-2-[2-fluoro-3-(2-methyltetrazol-5-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid
CID 146635204
Methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate
CID 146635210
7-(dibenzylamino)-2-[2-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid
CID 146635224
Methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-fluoro-3-(2-methyltetrazol-5-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate
CID 146635248
3-[6-[(4-Sulfamoylphenyl)methylamino]imidazo[1,2-b]pyridazin-3-yl]benzoic acid
CID 126472436
5-Methyl-4-(2-oxo-5-sulfamoyl-1,3-dihydroindol-3-yl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid
CID 21945821

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylic acid?
The IUPAC name of 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylic acid (CID 146634899) is 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylic acid.
What is the SMILES notation for 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylic acid?
The canonical SMILES for 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylic acid is Cn1cnc(-c2cccc(-c3cc4c(C(=O)O)cnc(N(Cc5ccccc5)Cc5ccccc5)c4n3S(=O)(=O)c3ccccc3)c2)n1.
What is the InChIKey of 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylic acid?
The InChIKey is GPOSDTVLUJYHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30N6O4S/c1-41-25-39-35(40-41)29-17-11-16-28(20-29)33-21-31-32(37(44)45)22-38-36(34(31)43(33)48(46,47)30-18-9-4-10-19-30)42(23-26-12-5-2-6-13-26)24-27-14-7-3-8-15-27/h2-22,25H,23-24H2,1H3,(H,44,45).
What are the key properties of 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylic acid?
1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylic acid has a molecular weight of 654.75 g/mol, XLogP of 6.64, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylic acid is sourced from PubChem (CID 146634899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).