6-(aminomethyl)-1-[[3-[benzylsulfonyl(methyl)amino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid

C28H26N4O4S — CID 172528857

IUPAC6-(aminomethyl)-1-[[3-[benzylsulfonyl(methyl)amino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid
SMILESCN(c1cc(Cn2c(C(=O)O)cc3ccc(CN)nc32)c2ccccc2c1)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C28H26N4O4S/c1-31(37(35,36)18-19-7-3-2-4-8-19)24-13-20-9-5-6-10-25(20)22(14-24)17-32-26(28(33)34)15-21-11-12-23(16-29)30-27(21)32/h2-15H,16-18,29H2,1H3,(H,33,34)
InChIKeyLQPSRDHZDYLYBG-UHFFFAOYSA-N
MW514.61 g/mol
LogP4.36
Rot. Bonds8

About 6-(aminomethyl)-1-[[3-[benzylsulfonyl(methyl)amino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid

6-(aminomethyl)-1-[[3-[benzylsulfonyl(methyl)amino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid (PubChem CID 172528857) has the molecular formula C28H26N4O4S and a molecular weight of 514.61 g/mol. Its IUPAC name is 6-(aminomethyl)-1-[[3-[benzylsulfonyl(methyl)amino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-(aminomethyl)-1-[[3-[benzylsulfonyl(methyl)amino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid
PubChem CID172528857
Molecular FormulaC28H26N4O4S
Molecular Weight514.61 g/mol
Exact Mass514.17
IUPAC Name6-(aminomethyl)-1-[[3-[benzylsulfonyl(methyl)amino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid
SMILESCN(c1cc(Cn2c(C(=O)O)cc3ccc(CN)nc32)c2ccccc2c1)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C28H26N4O4S/c1-31(37(35,36)18-19-7-3-2-4-8-19)24-13-20-9-5-6-10-25(20)22(14-24)17-32-26(28(33)34)15-21-11-12-23(16-29)30-27(21)32/h2-15H,16-18,29H2,1H3,(H,33,34)
InChIKeyLQPSRDHZDYLYBG-UHFFFAOYSA-N
XLogP4.36
TPSA118.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.61
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(aminomethyl)-1-[[3-[benzylsulfonyl(methyl)amino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid?
The IUPAC name of 6-(aminomethyl)-1-[[3-[benzylsulfonyl(methyl)amino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid (CID 172528857) is 6-(aminomethyl)-1-[[3-[benzylsulfonyl(methyl)amino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-(aminomethyl)-1-[[3-[benzylsulfonyl(methyl)amino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid?
The canonical SMILES for 6-(aminomethyl)-1-[[3-[benzylsulfonyl(methyl)amino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid is CN(c1cc(Cn2c(C(=O)O)cc3ccc(CN)nc32)c2ccccc2c1)S(=O)(=O)Cc1ccccc1.
What is the InChIKey of 6-(aminomethyl)-1-[[3-[benzylsulfonyl(methyl)amino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid?
The InChIKey is LQPSRDHZDYLYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O4S/c1-31(37(35,36)18-19-7-3-2-4-8-19)24-13-20-9-5-6-10-25(20)22(14-24)17-32-26(28(33)34)15-21-11-12-23(16-29)30-27(21)32/h2-15H,16-18,29H2,1H3,(H,33,34).
What are the key properties of 6-(aminomethyl)-1-[[3-[benzylsulfonyl(methyl)amino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid?
6-(aminomethyl)-1-[[3-[benzylsulfonyl(methyl)amino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid has a molecular weight of 514.61 g/mol, XLogP of 4.36, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(aminomethyl)-1-[[3-[benzylsulfonyl(methyl)amino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 172528857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).