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

C28H28F3N3O4S — CID 126556084

IUPAC1-ethyl-N-[(1S)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
SMILESCCn1c(Cc2ccc(C(F)(F)F)cc2)cc2cc(C(=O)N[C@H](CO)c3ccc(S(=O)(=O)CC)cn3)ccc21
InChIInChI=1S/C28H28F3N3O4S/c1-3-34-22(13-18-5-8-21(9-6-18)28(29,30)31)15-20-14-19(7-12-26(20)34)27(36)33-25(17-35)24-11-10-23(16-32-24)39(37,38)4-2/h5-12,14-16,25,35H,3-4,13,17H2,1-2H3,(H,33,36)/t25-/m1/s1
InChIKeyRXUGQBMMHPOSJJ-RUZDIDTESA-N
MW559.61 g/mol
LogP4.92
Rot. Bonds9

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

1-ethyl-N-[(1S)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide (PubChem CID 126556084) has the molecular formula C28H28F3N3O4S and a molecular weight of 559.61 g/mol. Its IUPAC name is 1-ethyl-N-[(1S)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-[(1S)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
PubChem CID126556084
Molecular FormulaC28H28F3N3O4S
Molecular Weight559.61 g/mol
Exact Mass559.18
IUPAC Name1-ethyl-N-[(1S)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
SMILESCCn1c(Cc2ccc(C(F)(F)F)cc2)cc2cc(C(=O)N[C@H](CO)c3ccc(S(=O)(=O)CC)cn3)ccc21
InChIInChI=1S/C28H28F3N3O4S/c1-3-34-22(13-18-5-8-21(9-6-18)28(29,30)31)15-20-14-19(7-12-26(20)34)27(36)33-25(17-35)24-11-10-23(16-32-24)39(37,38)4-2/h5-12,14-16,25,35H,3-4,13,17H2,1-2H3,(H,33,36)/t25-/m1/s1
InChIKeyRXUGQBMMHPOSJJ-RUZDIDTESA-N
XLogP4.92
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.61
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[(1S)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide?
The IUPAC name of 1-ethyl-N-[(1S)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide (CID 126556084) is 1-ethyl-N-[(1S)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide.
What is the SMILES notation for 1-ethyl-N-[(1S)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide?
The canonical SMILES for 1-ethyl-N-[(1S)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide is CCn1c(Cc2ccc(C(F)(F)F)cc2)cc2cc(C(=O)N[C@H](CO)c3ccc(S(=O)(=O)CC)cn3)ccc21.
What is the InChIKey of 1-ethyl-N-[(1S)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide?
The InChIKey is RXUGQBMMHPOSJJ-RUZDIDTESA-N. The full InChI is InChI=1S/C28H28F3N3O4S/c1-3-34-22(13-18-5-8-21(9-6-18)28(29,30)31)15-20-14-19(7-12-26(20)34)27(36)33-25(17-35)24-11-10-23(16-32-24)39(37,38)4-2/h5-12,14-16,25,35H,3-4,13,17H2,1-2H3,(H,33,36)/t25-/m1/s1.
What are the key properties of 1-ethyl-N-[(1S)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide?
1-ethyl-N-[(1S)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide has a molecular weight of 559.61 g/mol, XLogP of 4.92, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-[(1S)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide is sourced from PubChem (CID 126556084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).