N-[(4-ethylsulfanylphenyl)methyl]-1-propan-2-yl-2-[[3-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide

C29H29F3N2OS — CID 145369019

IUPACN-[(4-ethylsulfanylphenyl)methyl]-1-propan-2-yl-2-[[3-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
SMILESCCSc1ccc(CNC(=O)c2ccc3c(c2)cc(Cc2cccc(C(F)(F)F)c2)n3C(C)C)cc1
InChIInChI=1S/C29H29F3N2OS/c1-4-36-26-11-8-20(9-12-26)18-33-28(35)22-10-13-27-23(16-22)17-25(34(27)19(2)3)15-21-6-5-7-24(14-21)29(30,31)32/h5-14,16-17,19H,4,15,18H2,1-3H3,(H,33,35)
InChIKeyCQNLWWUNVQWTBG-UHFFFAOYSA-N
MW510.63 g/mol
LogP7.87
Rot. Bonds8

About N-[(4-ethylsulfanylphenyl)methyl]-1-propan-2-yl-2-[[3-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide

N-[(4-ethylsulfanylphenyl)methyl]-1-propan-2-yl-2-[[3-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide (PubChem CID 145369019) has the molecular formula C29H29F3N2OS and a molecular weight of 510.63 g/mol. Its IUPAC name is N-[(4-ethylsulfanylphenyl)methyl]-1-propan-2-yl-2-[[3-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide.

Molecular Properties

Compound NameN-[(4-ethylsulfanylphenyl)methyl]-1-propan-2-yl-2-[[3-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
PubChem CID145369019
Molecular FormulaC29H29F3N2OS
Molecular Weight510.63 g/mol
Exact Mass510.20
IUPAC NameN-[(4-ethylsulfanylphenyl)methyl]-1-propan-2-yl-2-[[3-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
SMILESCCSc1ccc(CNC(=O)c2ccc3c(c2)cc(Cc2cccc(C(F)(F)F)c2)n3C(C)C)cc1
InChIInChI=1S/C29H29F3N2OS/c1-4-36-26-11-8-20(9-12-26)18-33-28(35)22-10-13-27-23(16-22)17-25(34(27)19(2)3)15-21-6-5-7-24(14-21)29(30,31)32/h5-14,16-17,19H,4,15,18H2,1-3H3,(H,33,35)
InChIKeyCQNLWWUNVQWTBG-UHFFFAOYSA-N
XLogP7.87
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.63
LogP ≤ 57.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-chloro-2-fluorophenyl)methyl]-N-[(4-ethylsulfanylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide
CID 145369048
2-[(2-ethylphenyl)methyl]-N-[(4-methylsulfanylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide
CID 145369108
1-ethyl-N-[(4-ethylsulfanylphenyl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]indole-5-carboxamide
CID 130432947
N-[(4-ethylsulfinylphenyl)methyl]-2-[(4-methylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide
CID 145369157
2-[(4-methylphenyl)methyl]-N-[(4-methylsulfinylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide
CID 130432690
1-cyclopropyl-N-[(5-ethylsulfanyl-2-pyridinyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
CID 130432993
2-[(2-bromophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide
CID 130432844
1-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
CID 126522294
4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 42754463
N-[(4-ethylsulfanylphenyl)methyl]-2-[(2-fluoro-4-methylphenyl)methyl]-1-prop-2-enylindole-5-carboxamide
CID 145369079
1-ethyl-4-fluorobenzene;N-[(4-ethylsulfanylphenyl)methyl]bicyclo[4.1.0]hepta-1(6),2,4-triene-3-carboxamide;N-methylpropan-2-amine
CID 145369083
2-[(2-chloro-4-methylphenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide
CID 130432750

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylsulfanylphenyl)methyl]-1-propan-2-yl-2-[[3-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide?
The IUPAC name of N-[(4-ethylsulfanylphenyl)methyl]-1-propan-2-yl-2-[[3-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide (CID 145369019) is N-[(4-ethylsulfanylphenyl)methyl]-1-propan-2-yl-2-[[3-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide.
What is the SMILES notation for N-[(4-ethylsulfanylphenyl)methyl]-1-propan-2-yl-2-[[3-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide?
The canonical SMILES for N-[(4-ethylsulfanylphenyl)methyl]-1-propan-2-yl-2-[[3-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide is CCSc1ccc(CNC(=O)c2ccc3c(c2)cc(Cc2cccc(C(F)(F)F)c2)n3C(C)C)cc1.
What is the InChIKey of N-[(4-ethylsulfanylphenyl)methyl]-1-propan-2-yl-2-[[3-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide?
The InChIKey is CQNLWWUNVQWTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N2OS/c1-4-36-26-11-8-20(9-12-26)18-33-28(35)22-10-13-27-23(16-22)17-25(34(27)19(2)3)15-21-6-5-7-24(14-21)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-[[3-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide?
N-[(4-ethylsulfanylphenyl)methyl]-1-propan-2-yl-2-[[3-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide has a molecular weight of 510.63 g/mol, XLogP of 7.87, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylsulfanylphenyl)methyl]-1-propan-2-yl-2-[[3-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide is sourced from PubChem (CID 145369019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).