1-[3-bromo-5-[2-[3-(difluoromethoxy)phenyl]propan-2-yl]phenyl]-6-(methanesulfonamido)indole-2-carboxamide

C26H24BrF2N3O4S — CID 135236145

About 1-[3-bromo-5-[2-[3-(difluoromethoxy)phenyl]propan-2-yl]phenyl]-6-(methanesulfonamido)indole-2-carboxamide

1-[3-bromo-5-[2-[3-(difluoromethoxy)phenyl]propan-2-yl]phenyl]-6-(methanesulfonamido)indole-2-carboxamide (PubChem CID 135236145) has the molecular formula C26H24BrF2N3O4S and a molecular weight of 592.46 g/mol. Its IUPAC name is 1-[3-bromo-5-[2-[3-(difluoromethoxy)phenyl]propan-2-yl]phenyl]-6-(methanesulfonamido)indole-2-carboxamide.

Molecular Properties

• Compound Name: 1-[3-bromo-5-[2-[3-(difluoromethoxy)phenyl]propan-2-yl]phenyl]-6-(methanesulfonamido)indole-2-carboxamide
• PubChem CID: 135236145
• Molecular Formula: C26H24BrF2N3O4S
• Molecular Weight: 592.46 g/mol
• Exact Mass: 591.06
• IUPAC Name: 1-[3-bromo-5-[2-[3-(difluoromethoxy)phenyl]propan-2-yl]phenyl]-6-(methanesulfonamido)indole-2-carboxamide
• SMILES: CC(C)(c1cccc(OC(F)F)c1)c1cc(Br)cc(-n2c(C(N)=O)cc3ccc(NS(C)(=O)=O)cc32)c1
• InChI: InChI=1S/C26H24BrF2N3O4S/c1-26(2,16-5-4-6-21(12-16)36-25(28)29)17-10-18(27)13-20(11-17)32-22-14-19(31-37(3,34)35)8-7-15(22)9-23(32)24(30)33/h4-14,25,31H,1-3H3,(H2,30,33)
• InChIKey: ZTLCSQWOXIHTDS-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 103.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.46
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-5-[2-[3-(difluoromethoxy)phenyl]propan-2-yl]phenyl]-6-(methanesulfonamido)indole-2-carboxamide?

The IUPAC name of 1-[3-bromo-5-[2-[3-(difluoromethoxy)phenyl]propan-2-yl]phenyl]-6-(methanesulfonamido)indole-2-carboxamide (CID 135236145) is 1-[3-bromo-5-[2-[3-(difluoromethoxy)phenyl]propan-2-yl]phenyl]-6-(methanesulfonamido)indole-2-carboxamide.

What is the SMILES notation for 1-[3-bromo-5-[2-[3-(difluoromethoxy)phenyl]propan-2-yl]phenyl]-6-(methanesulfonamido)indole-2-carboxamide?

The canonical SMILES for 1-[3-bromo-5-[2-[3-(difluoromethoxy)phenyl]propan-2-yl]phenyl]-6-(methanesulfonamido)indole-2-carboxamide is CC(C)(c1cccc(OC(F)F)c1)c1cc(Br)cc(-n2c(C(N)=O)cc3ccc(NS(C)(=O)=O)cc32)c1.

What is the InChIKey of 1-[3-bromo-5-[2-[3-(difluoromethoxy)phenyl]propan-2-yl]phenyl]-6-(methanesulfonamido)indole-2-carboxamide?

The InChIKey is ZTLCSQWOXIHTDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrF2N3O4S/c1-26(2,16-5-4-6-21(12-16)36-25(28)29)17-10-18(27)13-20(11-17)32-22-14-19(31-37(3,34)35)8-7-15(22)9-23(32)24(30)33/h4-14,25,31H,1-3H3,(H2,30,33).

What are the key properties of 1-[3-bromo-5-[2-[3-(difluoromethoxy)phenyl]propan-2-yl]phenyl]-6-(methanesulfonamido)indole-2-carboxamide?

1-[3-bromo-5-[2-[3-(difluoromethoxy)phenyl]propan-2-yl]phenyl]-6-(methanesulfonamido)indole-2-carboxamide has a molecular weight of 592.46 g/mol, XLogP of 5.79, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-bromo-5-[2-[3-(difluoromethoxy)phenyl]propan-2-yl]phenyl]-6-(methanesulfonamido)indole-2-carboxamide is sourced from PubChem (CID 135236145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).