2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide

C28H29F2N3O5S — CID 135298216

IUPAC2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide
SMILESCCn1c(Cc2cccc(OC(F)F)c2)cc2cc(C(=O)N[C@@H](CO)c3ccc(S(=O)(=O)CC)cn3)ccc21
InChIInChI=1S/C28H29F2N3O5S/c1-3-33-21(12-18-6-5-7-22(13-18)38-28(29)30)15-20-14-19(8-11-26(20)33)27(35)32-25(17-34)24-10-9-23(16-31-24)39(36,37)4-2/h5-11,13-16,25,28,34H,3-4,12,17H2,1-2H3,(H,32,35)/t25-/m0/s1
InChIKeyBXQISTLCESRECG-VWLOTQADSA-N
MW557.62 g/mol
LogP4.51
Rot. Bonds11

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

2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide (PubChem CID 135298216) has the molecular formula C28H29F2N3O5S and a molecular weight of 557.62 g/mol. Its IUPAC name is 2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide.

Molecular Properties

Compound Name2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide
PubChem CID135298216
Molecular FormulaC28H29F2N3O5S
Molecular Weight557.62 g/mol
Exact Mass557.18
IUPAC Name2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide
SMILESCCn1c(Cc2cccc(OC(F)F)c2)cc2cc(C(=O)N[C@@H](CO)c3ccc(S(=O)(=O)CC)cn3)ccc21
InChIInChI=1S/C28H29F2N3O5S/c1-3-33-21(12-18-6-5-7-22(13-18)38-28(29)30)15-20-14-19(8-11-26(20)33)27(35)32-25(17-34)24-10-9-23(16-31-24)39(36,37)4-2/h5-11,13-16,25,28,34H,3-4,12,17H2,1-2H3,(H,32,35)/t25-/m0/s1
InChIKeyBXQISTLCESRECG-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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Related Compounds

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US10947222, Example 27-A
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3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methyl-N-[(Z)-4,4,4-trifluoro-2-methylbut-2-enyl]indole-5-carboxamide
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3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methyl-N-(4,4,4-trifluorobutyl)indole-5-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide?
The IUPAC name of 2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide (CID 135298216) is 2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide.
What is the SMILES notation for 2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide?
The canonical SMILES for 2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide is CCn1c(Cc2cccc(OC(F)F)c2)cc2cc(C(=O)N[C@@H](CO)c3ccc(S(=O)(=O)CC)cn3)ccc21.
What is the InChIKey of 2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide?
The InChIKey is BXQISTLCESRECG-VWLOTQADSA-N. The full InChI is InChI=1S/C28H29F2N3O5S/c1-3-33-21(12-18-6-5-7-22(13-18)38-28(29)30)15-20-14-19(8-11-26(20)33)27(35)32-25(17-34)24-10-9-23(16-31-24)39(36,37)4-2/h5-11,13-16,25,28,34H,3-4,12,17H2,1-2H3,(H,32,35)/t25-/m0/s1.
What are the key properties of 2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide?
2-[[3-(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-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide is sourced from PubChem (CID 135298216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).