2-[[[2-(4-aminophenyl)-2-hydroxyethyl]amino]methyl]-N-(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)-3,4-dihydro-2H-chromene-6-sulfonamide

C31H31N5O4S — CID 57089139

About 2-[[[2-(4-aminophenyl)-2-hydroxyethyl]amino]methyl]-N-(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)-3,4-dihydro-2H-chromene-6-sulfonamide

2-[[[2-(4-aminophenyl)-2-hydroxyethyl]amino]methyl]-N-(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)-3,4-dihydro-2H-chromene-6-sulfonamide (PubChem CID 57089139) has the molecular formula C31H31N5O4S and a molecular weight of 569.69 g/mol. Its IUPAC name is 2-[[[2-(4-aminophenyl)-2-hydroxyethyl]amino]methyl]-N-(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)-3,4-dihydro-2H-chromene-6-sulfonamide.

Molecular Properties

• Compound Name: 2-[[[2-(4-aminophenyl)-2-hydroxyethyl]amino]methyl]-N-(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)-3,4-dihydro-2H-chromene-6-sulfonamide
• PubChem CID: 57089139
• Molecular Formula: C31H31N5O4S
• Molecular Weight: 569.69 g/mol
• Exact Mass: 569.21
• IUPAC Name: 2-[[[2-(4-aminophenyl)-2-hydroxyethyl]amino]methyl]-N-(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)-3,4-dihydro-2H-chromene-6-sulfonamide
• SMILES: Nc1ccc(C(O)CNCC2CCc3cc(S(=O)(=O)Nc4ccc(-n5ccc6cccnc65)cc4)ccc3O2)cc1
• InChI: InChI=1S/C31H31N5O4S/c32-24-6-3-21(4-7-24)29(37)20-33-19-27-12-5-23-18-28(13-14-30(23)40-27)41(38,39)35-25-8-10-26(11-9-25)36-17-15-22-2-1-16-34-31(22)36/h1-4,6-11,13-18,27,29,33,35,37H,5,12,19-20,32H2
• InChIKey: CXSUZAILMJOGCY-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 131.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.69
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(4-aminophenyl)-2-hydroxyethyl]amino]methyl]-N-(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)-3,4-dihydro-2H-chromene-6-sulfonamide?

The IUPAC name of 2-[[[2-(4-aminophenyl)-2-hydroxyethyl]amino]methyl]-N-(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)-3,4-dihydro-2H-chromene-6-sulfonamide (CID 57089139) is 2-[[[2-(4-aminophenyl)-2-hydroxyethyl]amino]methyl]-N-(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)-3,4-dihydro-2H-chromene-6-sulfonamide.

What is the SMILES notation for 2-[[[2-(4-aminophenyl)-2-hydroxyethyl]amino]methyl]-N-(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)-3,4-dihydro-2H-chromene-6-sulfonamide?

The canonical SMILES for 2-[[[2-(4-aminophenyl)-2-hydroxyethyl]amino]methyl]-N-(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)-3,4-dihydro-2H-chromene-6-sulfonamide is Nc1ccc(C(O)CNCC2CCc3cc(S(=O)(=O)Nc4ccc(-n5ccc6cccnc65)cc4)ccc3O2)cc1.

What is the InChIKey of 2-[[[2-(4-aminophenyl)-2-hydroxyethyl]amino]methyl]-N-(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)-3,4-dihydro-2H-chromene-6-sulfonamide?

The InChIKey is CXSUZAILMJOGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O4S/c32-24-6-3-21(4-7-24)29(37)20-33-19-27-12-5-23-18-28(13-14-30(23)40-27)41(38,39)35-25-8-10-26(11-9-25)36-17-15-22-2-1-16-34-31(22)36/h1-4,6-11,13-18,27,29,33,35,37H,5,12,19-20,32H2.

What are the key properties of 2-[[[2-(4-aminophenyl)-2-hydroxyethyl]amino]methyl]-N-(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)-3,4-dihydro-2H-chromene-6-sulfonamide?

2-[[[2-(4-aminophenyl)-2-hydroxyethyl]amino]methyl]-N-(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)-3,4-dihydro-2H-chromene-6-sulfonamide has a molecular weight of 569.69 g/mol, XLogP of 4.43, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[2-(4-aminophenyl)-2-hydroxyethyl]amino]methyl]-N-(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)-3,4-dihydro-2H-chromene-6-sulfonamide is sourced from PubChem (CID 57089139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).