2-[[2-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]acetyl]amino]ethanesulfonic acid

C22H25N3O7S2 — CID 18784568

About 2-[[2-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]acetyl]amino]ethanesulfonic acid

2-[[2-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]acetyl]amino]ethanesulfonic acid (PubChem CID 18784568) has the molecular formula C22H25N3O7S2 and a molecular weight of 507.59 g/mol. Its IUPAC name is 2-[[2-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]acetyl]amino]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[[2-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]acetyl]amino]ethanesulfonic acid
• PubChem CID: 18784568
• Molecular Formula: C22H25N3O7S2
• Molecular Weight: 507.59 g/mol
• Exact Mass: 507.11
• IUPAC Name: 2-[[2-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]acetyl]amino]ethanesulfonic acid
• SMILES: COc1ccc(S(=O)(=O)N2CCc3c(n(CC(=O)NCCS(=O)(=O)O)c4ccccc34)C2)cc1
• InChI: InChI=1S/C22H25N3O7S2/c1-32-16-6-8-17(9-7-16)34(30,31)24-12-10-19-18-4-2-3-5-20(18)25(21(19)14-24)15-22(26)23-11-13-33(27,28)29/h2-9H,10-15H2,1H3,(H,23,26)(H,27,28,29)
• InChIKey: HJUZYIORNLDYPA-UHFFFAOYSA-N
• XLogP: 1.40
• TPSA: 135.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.59
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]acetyl]amino]ethanesulfonic acid?

The IUPAC name of 2-[[2-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]acetyl]amino]ethanesulfonic acid (CID 18784568) is 2-[[2-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]acetyl]amino]ethanesulfonic acid.

What is the SMILES notation for 2-[[2-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]acetyl]amino]ethanesulfonic acid?

The canonical SMILES for 2-[[2-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]acetyl]amino]ethanesulfonic acid is COc1ccc(S(=O)(=O)N2CCc3c(n(CC(=O)NCCS(=O)(=O)O)c4ccccc34)C2)cc1.

What is the InChIKey of 2-[[2-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]acetyl]amino]ethanesulfonic acid?

The InChIKey is HJUZYIORNLDYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O7S2/c1-32-16-6-8-17(9-7-16)34(30,31)24-12-10-19-18-4-2-3-5-20(18)25(21(19)14-24)15-22(26)23-11-13-33(27,28)29/h2-9H,10-15H2,1H3,(H,23,26)(H,27,28,29).

What are the key properties of 2-[[2-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]acetyl]amino]ethanesulfonic acid?

2-[[2-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]acetyl]amino]ethanesulfonic acid has a molecular weight of 507.59 g/mol, XLogP of 1.40, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]acetyl]amino]ethanesulfonic acid is sourced from PubChem (CID 18784568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).