N-(3,4-dichloro-1H-indol-7-yl)-2-fluoro-3-[(4-pyrrolidin-1-ylphenyl)methoxy]benzenesulfonamide

C25H22Cl2FN3O3S — CID 164877807

About N-(3,4-dichloro-1H-indol-7-yl)-2-fluoro-3-[(4-pyrrolidin-1-ylphenyl)methoxy]benzenesulfonamide

N-(3,4-dichloro-1H-indol-7-yl)-2-fluoro-3-[(4-pyrrolidin-1-ylphenyl)methoxy]benzenesulfonamide (PubChem CID 164877807) has the molecular formula C25H22Cl2FN3O3S and a molecular weight of 534.44 g/mol. Its IUPAC name is N-(3,4-dichloro-1H-indol-7-yl)-2-fluoro-3-[(4-pyrrolidin-1-ylphenyl)methoxy]benzenesulfonamide.

Molecular Properties

• Compound Name: N-(3,4-dichloro-1H-indol-7-yl)-2-fluoro-3-[(4-pyrrolidin-1-ylphenyl)methoxy]benzenesulfonamide
• PubChem CID: 164877807
• Molecular Formula: C25H22Cl2FN3O3S
• Molecular Weight: 534.44 g/mol
• Exact Mass: 533.07
• IUPAC Name: N-(3,4-dichloro-1H-indol-7-yl)-2-fluoro-3-[(4-pyrrolidin-1-ylphenyl)methoxy]benzenesulfonamide
• SMILES: O=S(=O)(Nc1ccc(Cl)c2c(Cl)c[nH]c12)c1cccc(OCc2ccc(N3CCCC3)cc2)c1F
• InChI: InChI=1S/C25H22Cl2FN3O3S/c26-18-10-11-20(25-23(18)19(27)14-29-25)30-35(32,33)22-5-3-4-21(24(22)28)34-15-16-6-8-17(9-7-16)31-12-1-2-13-31/h3-11,14,29-30H,1-2,12-13,15H2
• InChIKey: XELOBQZTVKSTSG-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 74.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.44
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichloro-1H-indol-7-yl)-2-fluoro-3-[(4-pyrrolidin-1-ylphenyl)methoxy]benzenesulfonamide?

The IUPAC name of N-(3,4-dichloro-1H-indol-7-yl)-2-fluoro-3-[(4-pyrrolidin-1-ylphenyl)methoxy]benzenesulfonamide (CID 164877807) is N-(3,4-dichloro-1H-indol-7-yl)-2-fluoro-3-[(4-pyrrolidin-1-ylphenyl)methoxy]benzenesulfonamide.

What is the SMILES notation for N-(3,4-dichloro-1H-indol-7-yl)-2-fluoro-3-[(4-pyrrolidin-1-ylphenyl)methoxy]benzenesulfonamide?

The canonical SMILES for N-(3,4-dichloro-1H-indol-7-yl)-2-fluoro-3-[(4-pyrrolidin-1-ylphenyl)methoxy]benzenesulfonamide is O=S(=O)(Nc1ccc(Cl)c2c(Cl)c[nH]c12)c1cccc(OCc2ccc(N3CCCC3)cc2)c1F.

What is the InChIKey of N-(3,4-dichloro-1H-indol-7-yl)-2-fluoro-3-[(4-pyrrolidin-1-ylphenyl)methoxy]benzenesulfonamide?

The InChIKey is XELOBQZTVKSTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2FN3O3S/c26-18-10-11-20(25-23(18)19(27)14-29-25)30-35(32,33)22-5-3-4-21(24(22)28)34-15-16-6-8-17(9-7-16)31-12-1-2-13-31/h3-11,14,29-30H,1-2,12-13,15H2.

What are the key properties of N-(3,4-dichloro-1H-indol-7-yl)-2-fluoro-3-[(4-pyrrolidin-1-ylphenyl)methoxy]benzenesulfonamide?

N-(3,4-dichloro-1H-indol-7-yl)-2-fluoro-3-[(4-pyrrolidin-1-ylphenyl)methoxy]benzenesulfonamide has a molecular weight of 534.44 g/mol, XLogP of 6.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-dichloro-1H-indol-7-yl)-2-fluoro-3-[(4-pyrrolidin-1-ylphenyl)methoxy]benzenesulfonamide is sourced from PubChem (CID 164877807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).