2-[4-(2-cyanopyrrol-1-yl)-2-(1H-indol-4-ylsulfonylamino)butanoyl]-3,4-dihydro-1H-isoquinoline-7-sulfonic acid

C26H25N5O6S2 — CID 58509352

About 2-[4-(2-cyanopyrrol-1-yl)-2-(1H-indol-4-ylsulfonylamino)butanoyl]-3,4-dihydro-1H-isoquinoline-7-sulfonic acid

2-[4-(2-cyanopyrrol-1-yl)-2-(1H-indol-4-ylsulfonylamino)butanoyl]-3,4-dihydro-1H-isoquinoline-7-sulfonic acid (PubChem CID 58509352) has the molecular formula C26H25N5O6S2 and a molecular weight of 567.65 g/mol. Its IUPAC name is 2-[4-(2-cyanopyrrol-1-yl)-2-(1H-indol-4-ylsulfonylamino)butanoyl]-3,4-dihydro-1H-isoquinoline-7-sulfonic acid.

Molecular Properties

• Compound Name: 2-[4-(2-cyanopyrrol-1-yl)-2-(1H-indol-4-ylsulfonylamino)butanoyl]-3,4-dihydro-1H-isoquinoline-7-sulfonic acid
• PubChem CID: 58509352
• Molecular Formula: C26H25N5O6S2
• Molecular Weight: 567.65 g/mol
• Exact Mass: 567.12
• IUPAC Name: 2-[4-(2-cyanopyrrol-1-yl)-2-(1H-indol-4-ylsulfonylamino)butanoyl]-3,4-dihydro-1H-isoquinoline-7-sulfonic acid
• SMILES: N#Cc1cccn1CCC(NS(=O)(=O)c1cccc2[nH]ccc12)C(=O)N1CCc2ccc(S(=O)(=O)O)cc2C1
• InChI: InChI=1S/C26H25N5O6S2/c27-16-20-3-2-12-30(20)14-10-24(29-38(33,34)25-5-1-4-23-22(25)8-11-28-23)26(32)31-13-9-18-6-7-21(39(35,36)37)15-19(18)17-31/h1-8,11-12,15,24,28-29H,9-10,13-14,17H2,(H,35,36,37)
• InChIKey: RRBXPSFJWFSDRZ-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 165.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.65
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	3
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-[4-(2-cyanopyrrol-1-yl)-2-(1H-indol-4-ylsulfonylamino)butanoyl]-3,4-dihydro-1H-isoquinoline-7-sulfonic acid?

The IUPAC name of 2-[4-(2-cyanopyrrol-1-yl)-2-(1H-indol-4-ylsulfonylamino)butanoyl]-3,4-dihydro-1H-isoquinoline-7-sulfonic acid (CID 58509352) is 2-[4-(2-cyanopyrrol-1-yl)-2-(1H-indol-4-ylsulfonylamino)butanoyl]-3,4-dihydro-1H-isoquinoline-7-sulfonic acid.

What is the SMILES notation for 2-[4-(2-cyanopyrrol-1-yl)-2-(1H-indol-4-ylsulfonylamino)butanoyl]-3,4-dihydro-1H-isoquinoline-7-sulfonic acid?

The canonical SMILES for 2-[4-(2-cyanopyrrol-1-yl)-2-(1H-indol-4-ylsulfonylamino)butanoyl]-3,4-dihydro-1H-isoquinoline-7-sulfonic acid is N#Cc1cccn1CCC(NS(=O)(=O)c1cccc2[nH]ccc12)C(=O)N1CCc2ccc(S(=O)(=O)O)cc2C1.

What is the InChIKey of 2-[4-(2-cyanopyrrol-1-yl)-2-(1H-indol-4-ylsulfonylamino)butanoyl]-3,4-dihydro-1H-isoquinoline-7-sulfonic acid?

The InChIKey is RRBXPSFJWFSDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O6S2/c27-16-20-3-2-12-30(20)14-10-24(29-38(33,34)25-5-1-4-23-22(25)8-11-28-23)26(32)31-13-9-18-6-7-21(39(35,36)37)15-19(18)17-31/h1-8,11-12,15,24,28-29H,9-10,13-14,17H2,(H,35,36,37).

What are the key properties of 2-[4-(2-cyanopyrrol-1-yl)-2-(1H-indol-4-ylsulfonylamino)butanoyl]-3,4-dihydro-1H-isoquinoline-7-sulfonic acid?

2-[4-(2-cyanopyrrol-1-yl)-2-(1H-indol-4-ylsulfonylamino)butanoyl]-3,4-dihydro-1H-isoquinoline-7-sulfonic acid has a molecular weight of 567.65 g/mol, XLogP of 2.41, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2-cyanopyrrol-1-yl)-2-(1H-indol-4-ylsulfonylamino)butanoyl]-3,4-dihydro-1H-isoquinoline-7-sulfonic acid is sourced from PubChem (CID 58509352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).