2-(methylamino)ethyl 6-(aminomethyl)-1-[[3-[(2,6-dimethylphenyl)methylsulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate

C32H35N5O4S — CID 172528540

About 2-(methylamino)ethyl 6-(aminomethyl)-1-[[3-[(2,6-dimethylphenyl)methylsulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate

2-(methylamino)ethyl 6-(aminomethyl)-1-[[3-[(2,6-dimethylphenyl)methylsulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 172528540) has the molecular formula C32H35N5O4S and a molecular weight of 585.73 g/mol. Its IUPAC name is 2-(methylamino)ethyl 6-(aminomethyl)-1-[[3-[(2,6-dimethylphenyl)methylsulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: 2-(methylamino)ethyl 6-(aminomethyl)-1-[[3-[(2,6-dimethylphenyl)methylsulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate
• PubChem CID: 172528540
• Molecular Formula: C32H35N5O4S
• Molecular Weight: 585.73 g/mol
• Exact Mass: 585.24
• IUPAC Name: 2-(methylamino)ethyl 6-(aminomethyl)-1-[[3-[(2,6-dimethylphenyl)methylsulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate
• SMILES: CNCCOC(=O)c1cc2ccc(CN)nc2n1Cc1cc(NS(=O)(=O)Cc2c(C)cccc2C)cc2ccccc12
• InChI: InChI=1S/C32H35N5O4S/c1-21-7-6-8-22(2)29(21)20-42(39,40)36-27-15-23-9-4-5-10-28(23)25(16-27)19-37-30(32(38)41-14-13-34-3)17-24-11-12-26(18-33)35-31(24)37/h4-12,15-17,34,36H,13-14,18-20,33H2,1-3H3
• InChIKey: LIUJESGMPPCRBN-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 128.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.73
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)ethyl 6-(aminomethyl)-1-[[3-[(2,6-dimethylphenyl)methylsulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate?

The IUPAC name of 2-(methylamino)ethyl 6-(aminomethyl)-1-[[3-[(2,6-dimethylphenyl)methylsulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate (CID 172528540) is 2-(methylamino)ethyl 6-(aminomethyl)-1-[[3-[(2,6-dimethylphenyl)methylsulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate.

What is the SMILES notation for 2-(methylamino)ethyl 6-(aminomethyl)-1-[[3-[(2,6-dimethylphenyl)methylsulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate?

The canonical SMILES for 2-(methylamino)ethyl 6-(aminomethyl)-1-[[3-[(2,6-dimethylphenyl)methylsulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate is CNCCOC(=O)c1cc2ccc(CN)nc2n1Cc1cc(NS(=O)(=O)Cc2c(C)cccc2C)cc2ccccc12.

What is the InChIKey of 2-(methylamino)ethyl 6-(aminomethyl)-1-[[3-[(2,6-dimethylphenyl)methylsulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate?

The InChIKey is LIUJESGMPPCRBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O4S/c1-21-7-6-8-22(2)29(21)20-42(39,40)36-27-15-23-9-4-5-10-28(23)25(16-27)19-37-30(32(38)41-14-13-34-3)17-24-11-12-26(18-33)35-31(24)37/h4-12,15-17,34,36H,13-14,18-20,33H2,1-3H3.

What are the key properties of 2-(methylamino)ethyl 6-(aminomethyl)-1-[[3-[(2,6-dimethylphenyl)methylsulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate?

2-(methylamino)ethyl 6-(aminomethyl)-1-[[3-[(2,6-dimethylphenyl)methylsulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 585.73 g/mol, XLogP of 4.63, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(methylamino)ethyl 6-(aminomethyl)-1-[[3-[(2,6-dimethylphenyl)methylsulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 172528540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).