2,6-dichloro-N-(5,6-difluoro-1H-indol-3-yl)-4-[2-[4-[(5,6-difluoro-1H-indol-3-yl)carbamoyl]phenyl]thiophen-3-yl]benzamide

C34H18Cl2F4N4O2S — CID 154652744

About 2,6-dichloro-N-(5,6-difluoro-1H-indol-3-yl)-4-[2-[4-[(5,6-difluoro-1H-indol-3-yl)carbamoyl]phenyl]thiophen-3-yl]benzamide

2,6-dichloro-N-(5,6-difluoro-1H-indol-3-yl)-4-[2-[4-[(5,6-difluoro-1H-indol-3-yl)carbamoyl]phenyl]thiophen-3-yl]benzamide (PubChem CID 154652744) has the molecular formula C34H18Cl2F4N4O2S and a molecular weight of 693.51 g/mol. Its IUPAC name is 2,6-dichloro-N-(5,6-difluoro-1H-indol-3-yl)-4-[2-[4-[(5,6-difluoro-1H-indol-3-yl)carbamoyl]phenyl]thiophen-3-yl]benzamide.

Molecular Properties

• Compound Name: 2,6-dichloro-N-(5,6-difluoro-1H-indol-3-yl)-4-[2-[4-[(5,6-difluoro-1H-indol-3-yl)carbamoyl]phenyl]thiophen-3-yl]benzamide
• PubChem CID: 154652744
• Molecular Formula: C34H18Cl2F4N4O2S
• Molecular Weight: 693.51 g/mol
• Exact Mass: 692.05
• IUPAC Name: 2,6-dichloro-N-(5,6-difluoro-1H-indol-3-yl)-4-[2-[4-[(5,6-difluoro-1H-indol-3-yl)carbamoyl]phenyl]thiophen-3-yl]benzamide
• SMILES: O=C(Nc1c[nH]c2cc(F)c(F)cc12)c1ccc(-c2sccc2-c2cc(Cl)c(C(=O)Nc3c[nH]c4cc(F)c(F)cc34)c(Cl)c2)cc1
• InChI: InChI=1S/C34H18Cl2F4N4O2S/c35-21-7-17(8-22(36)31(21)34(46)44-30-14-42-28-12-26(40)24(38)10-20(28)30)18-5-6-47-32(18)15-1-3-16(4-2-15)33(45)43-29-13-41-27-11-25(39)23(37)9-19(27)29/h1-14,41-42H,(H,43,45)(H,44,46)
• InChIKey: ZYSDUJLERZLXFD-UHFFFAOYSA-N
• XLogP: 10.41
• TPSA: 89.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.51
LogP ≤ 5	10.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-(5,6-difluoro-1H-indol-3-yl)-4-[2-[4-[(5,6-difluoro-1H-indol-3-yl)carbamoyl]phenyl]thiophen-3-yl]benzamide?

The IUPAC name of 2,6-dichloro-N-(5,6-difluoro-1H-indol-3-yl)-4-[2-[4-[(5,6-difluoro-1H-indol-3-yl)carbamoyl]phenyl]thiophen-3-yl]benzamide (CID 154652744) is 2,6-dichloro-N-(5,6-difluoro-1H-indol-3-yl)-4-[2-[4-[(5,6-difluoro-1H-indol-3-yl)carbamoyl]phenyl]thiophen-3-yl]benzamide.

What is the SMILES notation for 2,6-dichloro-N-(5,6-difluoro-1H-indol-3-yl)-4-[2-[4-[(5,6-difluoro-1H-indol-3-yl)carbamoyl]phenyl]thiophen-3-yl]benzamide?

The canonical SMILES for 2,6-dichloro-N-(5,6-difluoro-1H-indol-3-yl)-4-[2-[4-[(5,6-difluoro-1H-indol-3-yl)carbamoyl]phenyl]thiophen-3-yl]benzamide is O=C(Nc1c[nH]c2cc(F)c(F)cc12)c1ccc(-c2sccc2-c2cc(Cl)c(C(=O)Nc3c[nH]c4cc(F)c(F)cc34)c(Cl)c2)cc1.

What is the InChIKey of 2,6-dichloro-N-(5,6-difluoro-1H-indol-3-yl)-4-[2-[4-[(5,6-difluoro-1H-indol-3-yl)carbamoyl]phenyl]thiophen-3-yl]benzamide?

The InChIKey is ZYSDUJLERZLXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H18Cl2F4N4O2S/c35-21-7-17(8-22(36)31(21)34(46)44-30-14-42-28-12-26(40)24(38)10-20(28)30)18-5-6-47-32(18)15-1-3-16(4-2-15)33(45)43-29-13-41-27-11-25(39)23(37)9-19(27)29/h1-14,41-42H,(H,43,45)(H,44,46).

What are the key properties of 2,6-dichloro-N-(5,6-difluoro-1H-indol-3-yl)-4-[2-[4-[(5,6-difluoro-1H-indol-3-yl)carbamoyl]phenyl]thiophen-3-yl]benzamide?

2,6-dichloro-N-(5,6-difluoro-1H-indol-3-yl)-4-[2-[4-[(5,6-difluoro-1H-indol-3-yl)carbamoyl]phenyl]thiophen-3-yl]benzamide has a molecular weight of 693.51 g/mol, XLogP of 10.41, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-dichloro-N-(5,6-difluoro-1H-indol-3-yl)-4-[2-[4-[(5,6-difluoro-1H-indol-3-yl)carbamoyl]phenyl]thiophen-3-yl]benzamide is sourced from PubChem (CID 154652744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).