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

C29H28F3N3O4S — CID 126556092

IUPAC1-cyclopropyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc3c(c2)cc(Cc2ccc(C(F)(F)F)cc2)n3C2CC2)nc1
InChIInChI=1S/C29H28F3N3O4S/c1-2-40(38,39)24-10-11-25(33-16-24)26(17-36)34-28(37)19-5-12-27-20(14-19)15-23(35(27)22-8-9-22)13-18-3-6-21(7-4-18)29(30,31)32/h3-7,10-12,14-16,22,26,36H,2,8-9,13,17H2,1H3,(H,34,37)/t26-/m0/s1
InChIKeySNASKOFSVZIRJB-SANMLTNESA-N
MW571.62 g/mol
LogP5.24
Rot. Bonds9

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

1-cyclopropyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide (PubChem CID 126556092) has the molecular formula C29H28F3N3O4S and a molecular weight of 571.62 g/mol. Its IUPAC name is 1-cyclopropyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide.

Molecular Properties

Compound Name1-cyclopropyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
PubChem CID126556092
Molecular FormulaC29H28F3N3O4S
Molecular Weight571.62 g/mol
Exact Mass571.18
IUPAC Name1-cyclopropyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc3c(c2)cc(Cc2ccc(C(F)(F)F)cc2)n3C2CC2)nc1
InChIInChI=1S/C29H28F3N3O4S/c1-2-40(38,39)24-10-11-25(33-16-24)26(17-36)34-28(37)19-5-12-27-20(14-19)15-23(35(27)22-8-9-22)13-18-3-6-21(7-4-18)29(30,31)32/h3-7,10-12,14-16,22,26,36H,2,8-9,13,17H2,1H3,(H,34,37)/t26-/m0/s1
InChIKeySNASKOFSVZIRJB-SANMLTNESA-N
XLogP5.24
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.62
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide?
The IUPAC name of 1-cyclopropyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide (CID 126556092) is 1-cyclopropyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide.
What is the SMILES notation for 1-cyclopropyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide?
The canonical SMILES for 1-cyclopropyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide is CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc3c(c2)cc(Cc2ccc(C(F)(F)F)cc2)n3C2CC2)nc1.
What is the InChIKey of 1-cyclopropyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide?
The InChIKey is SNASKOFSVZIRJB-SANMLTNESA-N. The full InChI is InChI=1S/C29H28F3N3O4S/c1-2-40(38,39)24-10-11-25(33-16-24)26(17-36)34-28(37)19-5-12-27-20(14-19)15-23(35(27)22-8-9-22)13-18-3-6-21(7-4-18)29(30,31)32/h3-7,10-12,14-16,22,26,36H,2,8-9,13,17H2,1H3,(H,34,37)/t26-/m0/s1.
What are the key properties of 1-cyclopropyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide?
1-cyclopropyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide has a molecular weight of 571.62 g/mol, XLogP of 5.24, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide is sourced from PubChem (CID 126556092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).