N-[(4-ethylsulfanylphenyl)methyl]-1-propan-2-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]indole-5-carboxamide

C29H29F3N2O2S — CID 145369144

IUPACN-[(4-ethylsulfanylphenyl)methyl]-1-propan-2-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]indole-5-carboxamide
SMILESCCSc1ccc(CNC(=O)c2ccc3c(c2)cc(Cc2ccc(OC(F)(F)F)cc2)n3C(C)C)cc1
InChIInChI=1S/C29H29F3N2O2S/c1-4-37-26-12-7-21(8-13-26)18-33-28(35)22-9-14-27-23(16-22)17-24(34(27)19(2)3)15-20-5-10-25(11-6-20)36-29(30,31)32/h5-14,16-17,19H,4,15,18H2,1-3H3,(H,33,35)
InChIKeyPMSYFEPEBKULGF-UHFFFAOYSA-N
MW526.62 g/mol
LogP7.75
Rot. Bonds9

About N-[(4-ethylsulfanylphenyl)methyl]-1-propan-2-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]indole-5-carboxamide

N-[(4-ethylsulfanylphenyl)methyl]-1-propan-2-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]indole-5-carboxamide (PubChem CID 145369144) has the molecular formula C29H29F3N2O2S and a molecular weight of 526.62 g/mol. Its IUPAC name is N-[(4-ethylsulfanylphenyl)methyl]-1-propan-2-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]indole-5-carboxamide.

Molecular Properties

Compound NameN-[(4-ethylsulfanylphenyl)methyl]-1-propan-2-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]indole-5-carboxamide
PubChem CID145369144
Molecular FormulaC29H29F3N2O2S
Molecular Weight526.62 g/mol
Exact Mass526.19
IUPAC NameN-[(4-ethylsulfanylphenyl)methyl]-1-propan-2-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]indole-5-carboxamide
SMILESCCSc1ccc(CNC(=O)c2ccc3c(c2)cc(Cc2ccc(OC(F)(F)F)cc2)n3C(C)C)cc1
InChIInChI=1S/C29H29F3N2O2S/c1-4-37-26-12-7-21(8-13-26)18-33-28(35)22-9-14-27-23(16-22)17-24(34(27)19(2)3)15-20-5-10-25(11-6-20)36-29(30,31)32/h5-14,16-17,19H,4,15,18H2,1-3H3,(H,33,35)
InChIKeyPMSYFEPEBKULGF-UHFFFAOYSA-N
XLogP7.75
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.62
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-diethyl-11-(2-fluoroethyl)-3-methoxy-6H-thiochromeno[4,3-b]indole-6-carboxamide
CID 71579504
N-[(4-ethylsulfonylphenyl)methyl]-2-[(2-methoxyphenyl)methyl]-1-propan-2-ylindole-5-carboxamide
CID 130432665
N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-yl-2-[[2-(trifluoromethoxy)phenyl]methyl]indole-5-carboxamide
CID 130432725
9-ethyl-~{N}-[(4-ethylsulfonylphenyl)methyl]-6-propan-2-yloxy-carbazole-3-carboxamide
CID 137399851
N-[(1,2-dimethylindol-5-yl)methyl]-4-methoxybenzamide
CID 4278748
N-(4-methoxybenzyl)-1,5-dimethyl-1H-indole-2-carboxamide
CID 7346145
1-Benzyl-N-[(3-methoxyphenyl)methyl]-2,3-dimethyl-1H-indole-5-carboxamide
CID 16025834
1-Benzyl-2,3-dimethyl-N-{[4-(propan-2-yloxy)phenyl]methyl}-1H-indole-5-carboxamide
CID 16025863
2-(4-Methoxyphenyl)-1-{1-[4-(methylsulfanyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-B]indol-2-YL}ethan-1-one
CID 16031074
4-[2-(4-Methoxyphenyl)-1-methyl-3-(2-thiophen-3-ylethynyl)indol-5-yl]benzamide
CID 44142428
N-[(2,5-dimethoxyphenyl)methyl]-2,3-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
CID 155566789
N-[2-[3-(2-amino-2-oxoethyl)sulfanylindol-1-yl]ethyl]-4-methoxybenzamide
CID 4459212

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylsulfanylphenyl)methyl]-1-propan-2-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]indole-5-carboxamide?
The IUPAC name of N-[(4-ethylsulfanylphenyl)methyl]-1-propan-2-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]indole-5-carboxamide (CID 145369144) is N-[(4-ethylsulfanylphenyl)methyl]-1-propan-2-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]indole-5-carboxamide.
What is the SMILES notation for N-[(4-ethylsulfanylphenyl)methyl]-1-propan-2-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]indole-5-carboxamide?
The canonical SMILES for N-[(4-ethylsulfanylphenyl)methyl]-1-propan-2-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]indole-5-carboxamide is CCSc1ccc(CNC(=O)c2ccc3c(c2)cc(Cc2ccc(OC(F)(F)F)cc2)n3C(C)C)cc1.
What is the InChIKey of N-[(4-ethylsulfanylphenyl)methyl]-1-propan-2-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]indole-5-carboxamide?
The InChIKey is PMSYFEPEBKULGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N2O2S/c1-4-37-26-12-7-21(8-13-26)18-33-28(35)22-9-14-27-23(16-22)17-24(34(27)19(2)3)15-20-5-10-25(11-6-20)36-29(30,31)32/h5-14,16-17,19H,4,15,18H2,1-3H3,(H,33,35).
What are the key properties of N-[(4-ethylsulfanylphenyl)methyl]-1-propan-2-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]indole-5-carboxamide?
N-[(4-ethylsulfanylphenyl)methyl]-1-propan-2-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]indole-5-carboxamide has a molecular weight of 526.62 g/mol, XLogP of 7.75, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylsulfanylphenyl)methyl]-1-propan-2-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]indole-5-carboxamide is sourced from PubChem (CID 145369144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).