2-[[4-(difluoromethoxy)phenyl]methyl]-1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide

C28H29F2N3O5S — CID 135298214

IUPAC2-[[4-(difluoromethoxy)phenyl]methyl]-1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide
SMILESCCn1c(Cc2ccc(OC(F)F)cc2)cc2cc(C(=O)N[C@@H](CO)c3ccc(S(=O)(=O)CC)cn3)ccc21
InChIInChI=1S/C28H29F2N3O5S/c1-3-33-21(13-18-5-8-22(9-6-18)38-28(29)30)15-20-14-19(7-12-26(20)33)27(35)32-25(17-34)24-11-10-23(16-31-24)39(36,37)4-2/h5-12,14-16,25,28,34H,3-4,13,17H2,1-2H3,(H,32,35)/t25-/m0/s1
InChIKeyAGFUWLIFJYNTDR-VWLOTQADSA-N
MW557.62 g/mol
LogP4.51
Rot. Bonds11

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

2-[[4-(difluoromethoxy)phenyl]methyl]-1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide (PubChem CID 135298214) has the molecular formula C28H29F2N3O5S and a molecular weight of 557.62 g/mol. Its IUPAC name is 2-[[4-(difluoromethoxy)phenyl]methyl]-1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide.

Molecular Properties

Compound Name2-[[4-(difluoromethoxy)phenyl]methyl]-1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide
PubChem CID135298214
Molecular FormulaC28H29F2N3O5S
Molecular Weight557.62 g/mol
Exact Mass557.18
IUPAC Name2-[[4-(difluoromethoxy)phenyl]methyl]-1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide
SMILESCCn1c(Cc2ccc(OC(F)F)cc2)cc2cc(C(=O)N[C@@H](CO)c3ccc(S(=O)(=O)CC)cn3)ccc21
InChIInChI=1S/C28H29F2N3O5S/c1-3-33-21(13-18-5-8-22(9-6-18)38-28(29)30)15-20-14-19(7-12-26(20)33)27(35)32-25(17-34)24-11-10-23(16-31-24)39(36,37)4-2/h5-12,14-16,25,28,34H,3-4,13,17H2,1-2H3,(H,32,35)/t25-/m0/s1
InChIKeyAGFUWLIFJYNTDR-VWLOTQADSA-N
XLogP4.51
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.62
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(difluoromethoxy)phenyl]methyl]-1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide?
The IUPAC name of 2-[[4-(difluoromethoxy)phenyl]methyl]-1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide (CID 135298214) is 2-[[4-(difluoromethoxy)phenyl]methyl]-1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide.
What is the SMILES notation for 2-[[4-(difluoromethoxy)phenyl]methyl]-1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide?
The canonical SMILES for 2-[[4-(difluoromethoxy)phenyl]methyl]-1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide is CCn1c(Cc2ccc(OC(F)F)cc2)cc2cc(C(=O)N[C@@H](CO)c3ccc(S(=O)(=O)CC)cn3)ccc21.
What is the InChIKey of 2-[[4-(difluoromethoxy)phenyl]methyl]-1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide?
The InChIKey is AGFUWLIFJYNTDR-VWLOTQADSA-N. The full InChI is InChI=1S/C28H29F2N3O5S/c1-3-33-21(13-18-5-8-22(9-6-18)38-28(29)30)15-20-14-19(7-12-26(20)33)27(35)32-25(17-34)24-11-10-23(16-31-24)39(36,37)4-2/h5-12,14-16,25,28,34H,3-4,13,17H2,1-2H3,(H,32,35)/t25-/m0/s1.
What are the key properties of 2-[[4-(difluoromethoxy)phenyl]methyl]-1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide?
2-[[4-(difluoromethoxy)phenyl]methyl]-1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide has a molecular weight of 557.62 g/mol, XLogP of 4.51, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(difluoromethoxy)phenyl]methyl]-1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide is sourced from PubChem (CID 135298214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).