1-ethyl-N-[(1R)-1-(5-ethylsulfinyl-2-pyridinyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]indole-5-carboxamide

C28H34F3N3O3S — CID 126558097

IUPAC1-ethyl-N-[(1R)-1-(5-ethylsulfinyl-2-pyridinyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]indole-5-carboxamide
SMILESCCn1c(CC2CCC(C(F)(F)F)CC2)cc2cc(C(=O)N[C@@H](CO)c3ccc(S(=O)CC)cn3)ccc21
InChIInChI=1S/C28H34F3N3O3S/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)38(37)4-2/h7,10-12,14-16,18,21,25,35H,3-6,8-9,13,17H2,1-2H3,(H,33,36)/t18?,21?,25-,38?/m0/s1
InChIKeyAPYRSPHSABJWSD-DGFAUOMGSA-N
MW549.66 g/mol
LogP5.56
Rot. Bonds9

About 1-ethyl-N-[(1R)-1-(5-ethylsulfinyl-2-pyridinyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]indole-5-carboxamide

1-ethyl-N-[(1R)-1-(5-ethylsulfinyl-2-pyridinyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]indole-5-carboxamide (PubChem CID 126558097) has the molecular formula C28H34F3N3O3S and a molecular weight of 549.66 g/mol. Its IUPAC name is 1-ethyl-N-[(1R)-1-(5-ethylsulfinyl-2-pyridinyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]indole-5-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-[(1R)-1-(5-ethylsulfinyl-2-pyridinyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]indole-5-carboxamide
PubChem CID126558097
Molecular FormulaC28H34F3N3O3S
Molecular Weight549.66 g/mol
Exact Mass549.23
IUPAC Name1-ethyl-N-[(1R)-1-(5-ethylsulfinyl-2-pyridinyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]indole-5-carboxamide
SMILESCCn1c(CC2CCC(C(F)(F)F)CC2)cc2cc(C(=O)N[C@@H](CO)c3ccc(S(=O)CC)cn3)ccc21
InChIInChI=1S/C28H34F3N3O3S/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)38(37)4-2/h7,10-12,14-16,18,21,25,35H,3-6,8-9,13,17H2,1-2H3,(H,33,36)/t18?,21?,25-,38?/m0/s1
InChIKeyAPYRSPHSABJWSD-DGFAUOMGSA-N
XLogP5.56
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.66
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[(1R)-1-(5-ethylsulfinyl-2-pyridinyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]indole-5-carboxamide?
The IUPAC name of 1-ethyl-N-[(1R)-1-(5-ethylsulfinyl-2-pyridinyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]indole-5-carboxamide (CID 126558097) is 1-ethyl-N-[(1R)-1-(5-ethylsulfinyl-2-pyridinyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]indole-5-carboxamide.
What is the SMILES notation for 1-ethyl-N-[(1R)-1-(5-ethylsulfinyl-2-pyridinyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]indole-5-carboxamide?
The canonical SMILES for 1-ethyl-N-[(1R)-1-(5-ethylsulfinyl-2-pyridinyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]indole-5-carboxamide is CCn1c(CC2CCC(C(F)(F)F)CC2)cc2cc(C(=O)N[C@@H](CO)c3ccc(S(=O)CC)cn3)ccc21.
What is the InChIKey of 1-ethyl-N-[(1R)-1-(5-ethylsulfinyl-2-pyridinyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]indole-5-carboxamide?
The InChIKey is APYRSPHSABJWSD-DGFAUOMGSA-N. The full InChI is InChI=1S/C28H34F3N3O3S/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)38(37)4-2/h7,10-12,14-16,18,21,25,35H,3-6,8-9,13,17H2,1-2H3,(H,33,36)/t18?,21?,25-,38?/m0/s1.
What are the key properties of 1-ethyl-N-[(1R)-1-(5-ethylsulfinyl-2-pyridinyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]indole-5-carboxamide?
1-ethyl-N-[(1R)-1-(5-ethylsulfinyl-2-pyridinyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]indole-5-carboxamide has a molecular weight of 549.66 g/mol, XLogP of 5.56, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-[(1R)-1-(5-ethylsulfinyl-2-pyridinyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]indole-5-carboxamide is sourced from PubChem (CID 126558097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).