3-(C,N-diphenylcarbonimidoyl)-5-(4-fluorophenyl)sulfonyl-6-[3-(methylamino)prop-1-ynyl]-1H-indol-2-ol

C31H24FN3O3S — CID 135985476

About 3-(C,N-diphenylcarbonimidoyl)-5-(4-fluorophenyl)sulfonyl-6-[3-(methylamino)prop-1-ynyl]-1H-indol-2-ol

3-(C,N-diphenylcarbonimidoyl)-5-(4-fluorophenyl)sulfonyl-6-[3-(methylamino)prop-1-ynyl]-1H-indol-2-ol (PubChem CID 135985476) has the molecular formula C31H24FN3O3S and a molecular weight of 537.62 g/mol. Its IUPAC name is 3-(C,N-diphenylcarbonimidoyl)-5-(4-fluorophenyl)sulfonyl-6-[3-(methylamino)prop-1-ynyl]-1H-indol-2-ol.

Molecular Properties

• Compound Name: 3-(C,N-diphenylcarbonimidoyl)-5-(4-fluorophenyl)sulfonyl-6-[3-(methylamino)prop-1-ynyl]-1H-indol-2-ol
• PubChem CID: 135985476
• Molecular Formula: C31H24FN3O3S
• Molecular Weight: 537.62 g/mol
• Exact Mass: 537.15
• IUPAC Name: 3-(C,N-diphenylcarbonimidoyl)-5-(4-fluorophenyl)sulfonyl-6-[3-(methylamino)prop-1-ynyl]-1H-indol-2-ol
• SMILES: CNCC#Cc1cc2[nH]c(O)c(/C(=N/c3ccccc3)c3ccccc3)c2cc1S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C31H24FN3O3S/c1-33-18-8-11-22-19-27-26(20-28(22)39(37,38)25-16-14-23(32)15-17-25)29(31(36)35-27)30(21-9-4-2-5-10-21)34-24-12-6-3-7-13-24/h2-7,9-10,12-17,19-20,33,35-36H,18H2,1H3/b34-30+
• InChIKey: NWSSCLPCYLCLNH-VBMGMRCRSA-N
• XLogP: 5.59
• TPSA: 94.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.62
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(C,N-diphenylcarbonimidoyl)-5-(4-fluorophenyl)sulfonyl-6-[3-(methylamino)prop-1-ynyl]-1H-indol-2-ol?

The IUPAC name of 3-(C,N-diphenylcarbonimidoyl)-5-(4-fluorophenyl)sulfonyl-6-[3-(methylamino)prop-1-ynyl]-1H-indol-2-ol (CID 135985476) is 3-(C,N-diphenylcarbonimidoyl)-5-(4-fluorophenyl)sulfonyl-6-[3-(methylamino)prop-1-ynyl]-1H-indol-2-ol.

What is the SMILES notation for 3-(C,N-diphenylcarbonimidoyl)-5-(4-fluorophenyl)sulfonyl-6-[3-(methylamino)prop-1-ynyl]-1H-indol-2-ol?

The canonical SMILES for 3-(C,N-diphenylcarbonimidoyl)-5-(4-fluorophenyl)sulfonyl-6-[3-(methylamino)prop-1-ynyl]-1H-indol-2-ol is CNCC#Cc1cc2[nH]c(O)c(/C(=N/c3ccccc3)c3ccccc3)c2cc1S(=O)(=O)c1ccc(F)cc1.

What is the InChIKey of 3-(C,N-diphenylcarbonimidoyl)-5-(4-fluorophenyl)sulfonyl-6-[3-(methylamino)prop-1-ynyl]-1H-indol-2-ol?

The InChIKey is NWSSCLPCYLCLNH-VBMGMRCRSA-N. The full InChI is InChI=1S/C31H24FN3O3S/c1-33-18-8-11-22-19-27-26(20-28(22)39(37,38)25-16-14-23(32)15-17-25)29(31(36)35-27)30(21-9-4-2-5-10-21)34-24-12-6-3-7-13-24/h2-7,9-10,12-17,19-20,33,35-36H,18H2,1H3/b34-30+.

What are the key properties of 3-(C,N-diphenylcarbonimidoyl)-5-(4-fluorophenyl)sulfonyl-6-[3-(methylamino)prop-1-ynyl]-1H-indol-2-ol?

3-(C,N-diphenylcarbonimidoyl)-5-(4-fluorophenyl)sulfonyl-6-[3-(methylamino)prop-1-ynyl]-1H-indol-2-ol has a molecular weight of 537.62 g/mol, XLogP of 5.59, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(C,N-diphenylcarbonimidoyl)-5-(4-fluorophenyl)sulfonyl-6-[3-(methylamino)prop-1-ynyl]-1H-indol-2-ol is sourced from PubChem (CID 135985476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).