2-[[6-(2-sulfoethylcarbamoyl)-4-(2,3,3-trimethylbenzo[g]indol-5-yl)pyridine-2-carbonyl]amino]acetic acid

C26H26N4O7S — CID 88569635

About 2-[[6-(2-sulfoethylcarbamoyl)-4-(2,3,3-trimethylbenzo[g]indol-5-yl)pyridine-2-carbonyl]amino]acetic acid

2-[[6-(2-sulfoethylcarbamoyl)-4-(2,3,3-trimethylbenzo[g]indol-5-yl)pyridine-2-carbonyl]amino]acetic acid (PubChem CID 88569635) has the molecular formula C26H26N4O7S and a molecular weight of 538.58 g/mol. Its IUPAC name is 2-[[6-(2-sulfoethylcarbamoyl)-4-(2,3,3-trimethylbenzo[g]indol-5-yl)pyridine-2-carbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[6-(2-sulfoethylcarbamoyl)-4-(2,3,3-trimethylbenzo[g]indol-5-yl)pyridine-2-carbonyl]amino]acetic acid
• PubChem CID: 88569635
• Molecular Formula: C26H26N4O7S
• Molecular Weight: 538.58 g/mol
• Exact Mass: 538.15
• IUPAC Name: 2-[[6-(2-sulfoethylcarbamoyl)-4-(2,3,3-trimethylbenzo[g]indol-5-yl)pyridine-2-carbonyl]amino]acetic acid
• SMILES: CC1=Nc2c(cc(-c3cc(C(=O)NCCS(=O)(=O)O)nc(C(=O)NCC(=O)O)c3)c3ccccc23)C1(C)C
• InChI: InChI=1S/C26H26N4O7S/c1-14-26(2,3)19-12-18(16-6-4-5-7-17(16)23(19)29-14)15-10-20(24(33)27-8-9-38(35,36)37)30-21(11-15)25(34)28-13-22(31)32/h4-7,10-12H,8-9,13H2,1-3H3,(H,27,33)(H,28,34)(H,31,32)(H,35,36,37)
• InChIKey: ZPLYXBNDPXNKRG-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 175.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.58
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(2-sulfoethylcarbamoyl)-4-(2,3,3-trimethylbenzo[g]indol-5-yl)pyridine-2-carbonyl]amino]acetic acid?

The IUPAC name of 2-[[6-(2-sulfoethylcarbamoyl)-4-(2,3,3-trimethylbenzo[g]indol-5-yl)pyridine-2-carbonyl]amino]acetic acid (CID 88569635) is 2-[[6-(2-sulfoethylcarbamoyl)-4-(2,3,3-trimethylbenzo[g]indol-5-yl)pyridine-2-carbonyl]amino]acetic acid.

What is the SMILES notation for 2-[[6-(2-sulfoethylcarbamoyl)-4-(2,3,3-trimethylbenzo[g]indol-5-yl)pyridine-2-carbonyl]amino]acetic acid?

The canonical SMILES for 2-[[6-(2-sulfoethylcarbamoyl)-4-(2,3,3-trimethylbenzo[g]indol-5-yl)pyridine-2-carbonyl]amino]acetic acid is CC1=Nc2c(cc(-c3cc(C(=O)NCCS(=O)(=O)O)nc(C(=O)NCC(=O)O)c3)c3ccccc23)C1(C)C.

What is the InChIKey of 2-[[6-(2-sulfoethylcarbamoyl)-4-(2,3,3-trimethylbenzo[g]indol-5-yl)pyridine-2-carbonyl]amino]acetic acid?

The InChIKey is ZPLYXBNDPXNKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O7S/c1-14-26(2,3)19-12-18(16-6-4-5-7-17(16)23(19)29-14)15-10-20(24(33)27-8-9-38(35,36)37)30-21(11-15)25(34)28-13-22(31)32/h4-7,10-12H,8-9,13H2,1-3H3,(H,27,33)(H,28,34)(H,31,32)(H,35,36,37).

What are the key properties of 2-[[6-(2-sulfoethylcarbamoyl)-4-(2,3,3-trimethylbenzo[g]indol-5-yl)pyridine-2-carbonyl]amino]acetic acid?

2-[[6-(2-sulfoethylcarbamoyl)-4-(2,3,3-trimethylbenzo[g]indol-5-yl)pyridine-2-carbonyl]amino]acetic acid has a molecular weight of 538.58 g/mol, XLogP of 2.72, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-(2-sulfoethylcarbamoyl)-4-(2,3,3-trimethylbenzo[g]indol-5-yl)pyridine-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 88569635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).