[7-[5-[[bis(2-hydroxyethyl)amino]methyl]-1H-indol-2-yl]-5-methoxy-1-oxo-2,3-dihydroisoindol-4-yl] methanesulfonate;hydrochloride

C23H28ClN3O7S — CID 87471177

About [7-[5-[[bis(2-hydroxyethyl)amino]methyl]-1H-indol-2-yl]-5-methoxy-1-oxo-2,3-dihydroisoindol-4-yl] methanesulfonate;hydrochloride

[7-[5-[[bis(2-hydroxyethyl)amino]methyl]-1H-indol-2-yl]-5-methoxy-1-oxo-2,3-dihydroisoindol-4-yl] methanesulfonate;hydrochloride (PubChem CID 87471177) has the molecular formula C23H28ClN3O7S and a molecular weight of 526.01 g/mol. Its IUPAC name is [7-[5-[[bis(2-hydroxyethyl)amino]methyl]-1H-indol-2-yl]-5-methoxy-1-oxo-2,3-dihydroisoindol-4-yl] methanesulfonate;hydrochloride.

Molecular Properties

• Compound Name: [7-[5-[[bis(2-hydroxyethyl)amino]methyl]-1H-indol-2-yl]-5-methoxy-1-oxo-2,3-dihydroisoindol-4-yl] methanesulfonate;hydrochloride
• PubChem CID: 87471177
• Molecular Formula: C23H28ClN3O7S
• Molecular Weight: 526.01 g/mol
• Exact Mass: 525.13
• IUPAC Name: [7-[5-[[bis(2-hydroxyethyl)amino]methyl]-1H-indol-2-yl]-5-methoxy-1-oxo-2,3-dihydroisoindol-4-yl] methanesulfonate;hydrochloride
• SMILES: COc1cc(-c2cc3cc(CN(CCO)CCO)ccc3[nH]2)c2c(c1OS(C)(=O)=O)CNC2=O.Cl
• InChI: InChI=1S/C23H27N3O7S.ClH/c1-32-20-11-16(21-17(12-24-23(21)29)22(20)33-34(2,30)31)19-10-15-9-14(3-4-18(15)25-19)13-26(5-7-27)6-8-28;/h3-4,9-11,25,27-28H,5-8,12-13H2,1-2H3,(H,24,29);1H
• InChIKey: FNQRAKQHDSSZNR-UHFFFAOYSA-N
• XLogP: 1.63
• TPSA: 141.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.01
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [7-[5-[[bis(2-hydroxyethyl)amino]methyl]-1H-indol-2-yl]-5-methoxy-1-oxo-2,3-dihydroisoindol-4-yl] methanesulfonate;hydrochloride?

The IUPAC name of [7-[5-[[bis(2-hydroxyethyl)amino]methyl]-1H-indol-2-yl]-5-methoxy-1-oxo-2,3-dihydroisoindol-4-yl] methanesulfonate;hydrochloride (CID 87471177) is [7-[5-[[bis(2-hydroxyethyl)amino]methyl]-1H-indol-2-yl]-5-methoxy-1-oxo-2,3-dihydroisoindol-4-yl] methanesulfonate;hydrochloride.

What is the SMILES notation for [7-[5-[[bis(2-hydroxyethyl)amino]methyl]-1H-indol-2-yl]-5-methoxy-1-oxo-2,3-dihydroisoindol-4-yl] methanesulfonate;hydrochloride?

The canonical SMILES for [7-[5-[[bis(2-hydroxyethyl)amino]methyl]-1H-indol-2-yl]-5-methoxy-1-oxo-2,3-dihydroisoindol-4-yl] methanesulfonate;hydrochloride is COc1cc(-c2cc3cc(CN(CCO)CCO)ccc3[nH]2)c2c(c1OS(C)(=O)=O)CNC2=O.Cl.

What is the InChIKey of [7-[5-[[bis(2-hydroxyethyl)amino]methyl]-1H-indol-2-yl]-5-methoxy-1-oxo-2,3-dihydroisoindol-4-yl] methanesulfonate;hydrochloride?

The InChIKey is FNQRAKQHDSSZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O7S.ClH/c1-32-20-11-16(21-17(12-24-23(21)29)22(20)33-34(2,30)31)19-10-15-9-14(3-4-18(15)25-19)13-26(5-7-27)6-8-28;/h3-4,9-11,25,27-28H,5-8,12-13H2,1-2H3,(H,24,29);1H.

What are the key properties of [7-[5-[[bis(2-hydroxyethyl)amino]methyl]-1H-indol-2-yl]-5-methoxy-1-oxo-2,3-dihydroisoindol-4-yl] methanesulfonate;hydrochloride?

[7-[5-[[bis(2-hydroxyethyl)amino]methyl]-1H-indol-2-yl]-5-methoxy-1-oxo-2,3-dihydroisoindol-4-yl] methanesulfonate;hydrochloride has a molecular weight of 526.01 g/mol, XLogP of 1.63, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[5-[[bis(2-hydroxyethyl)amino]methyl]-1H-indol-2-yl]-5-methoxy-1-oxo-2,3-dihydroisoindol-4-yl] methanesulfonate;hydrochloride is sourced from PubChem (CID 87471177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).