2-[[3,4-bis(fluoromethoxy)phenyl]methyl]-1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide

C29H31F2N3O6S — CID 135301165

About 2-[[3,4-bis(fluoromethoxy)phenyl]methyl]-1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide

2-[[3,4-bis(fluoromethoxy)phenyl]methyl]-1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide (PubChem CID 135301165) has the molecular formula C29H31F2N3O6S and a molecular weight of 587.65 g/mol. Its IUPAC name is 2-[[3,4-bis(fluoromethoxy)phenyl]methyl]-1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[[3,4-bis(fluoromethoxy)phenyl]methyl]-1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide
• PubChem CID: 135301165
• Molecular Formula: C29H31F2N3O6S
• Molecular Weight: 587.65 g/mol
• Exact Mass: 587.19
• IUPAC Name: 2-[[3,4-bis(fluoromethoxy)phenyl]methyl]-1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide
• SMILES: CCn1c(Cc2ccc(OCF)c(OCF)c2)cc2cc(C(=O)N[C@@H](CO)c3ccc(S(=O)(=O)CC)cn3)ccc21
• InChI: InChI=1S/C29H31F2N3O6S/c1-3-34-22(11-19-5-10-27(39-17-30)28(12-19)40-18-31)14-21-13-20(6-9-26(21)34)29(36)33-25(16-35)24-8-7-23(15-32-24)41(37,38)4-2/h5-10,12-15,25,35H,3-4,11,16-18H2,1-2H3,(H,33,36)/t25-/m0/s1
• InChIKey: WQYLCOFOARVNJS-VWLOTQADSA-N
• XLogP: 4.52
• TPSA: 119.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.65
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[3,4-bis(fluoromethoxy)phenyl]methyl]-1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide?

The IUPAC name of 2-[[3,4-bis(fluoromethoxy)phenyl]methyl]-1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide (CID 135301165) is 2-[[3,4-bis(fluoromethoxy)phenyl]methyl]-1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide.

What is the SMILES notation for 2-[[3,4-bis(fluoromethoxy)phenyl]methyl]-1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide?

The canonical SMILES for 2-[[3,4-bis(fluoromethoxy)phenyl]methyl]-1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide is CCn1c(Cc2ccc(OCF)c(OCF)c2)cc2cc(C(=O)N[C@@H](CO)c3ccc(S(=O)(=O)CC)cn3)ccc21.

What is the InChIKey of 2-[[3,4-bis(fluoromethoxy)phenyl]methyl]-1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide?

The InChIKey is WQYLCOFOARVNJS-VWLOTQADSA-N. The full InChI is InChI=1S/C29H31F2N3O6S/c1-3-34-22(11-19-5-10-27(39-17-30)28(12-19)40-18-31)14-21-13-20(6-9-26(21)34)29(36)33-25(16-35)24-8-7-23(15-32-24)41(37,38)4-2/h5-10,12-15,25,35H,3-4,11,16-18H2,1-2H3,(H,33,36)/t25-/m0/s1.

What are the key properties of 2-[[3,4-bis(fluoromethoxy)phenyl]methyl]-1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide?

2-[[3,4-bis(fluoromethoxy)phenyl]methyl]-1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide has a molecular weight of 587.65 g/mol, XLogP of 4.52, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3,4-bis(fluoromethoxy)phenyl]methyl]-1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide is sourced from PubChem (CID 135301165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).