2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[1-(4-ethylsulfanylphenyl)-2-methoxyethyl]-1-(2-fluoroethyl)indole-5-carboxamide

C30H29ClF4N2O2S — CID 137403473

IUPAC2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[1-(4-ethylsulfanylphenyl)-2-methoxyethyl]-1-(2-fluoroethyl)indole-5-carboxamide
SMILESCCSc1ccc(C(COC)NC(=O)c2ccc3c(c2)cc(Cc2ccc(Cl)cc2C(F)(F)F)n3CCF)cc1
InChIInChI=1S/C30H29ClF4N2O2S/c1-3-40-25-9-5-19(6-10-25)27(18-39-2)36-29(38)21-7-11-28-22(14-21)16-24(37(28)13-12-32)15-20-4-8-23(31)17-26(20)30(33,34)35/h4-11,14,16-17,27H,3,12-13,15,18H2,1-2H3,(H,36,38)
InChIKeyRMCKLKUKDDASQS-UHFFFAOYSA-N
MW593.09 g/mol
LogP8.10
Rot. Bonds11

About 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[1-(4-ethylsulfanylphenyl)-2-methoxyethyl]-1-(2-fluoroethyl)indole-5-carboxamide

2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[1-(4-ethylsulfanylphenyl)-2-methoxyethyl]-1-(2-fluoroethyl)indole-5-carboxamide (PubChem CID 137403473) has the molecular formula C30H29ClF4N2O2S and a molecular weight of 593.09 g/mol. Its IUPAC name is 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[1-(4-ethylsulfanylphenyl)-2-methoxyethyl]-1-(2-fluoroethyl)indole-5-carboxamide.

Molecular Properties

Compound Name2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[1-(4-ethylsulfanylphenyl)-2-methoxyethyl]-1-(2-fluoroethyl)indole-5-carboxamide
PubChem CID137403473
Molecular FormulaC30H29ClF4N2O2S
Molecular Weight593.09 g/mol
Exact Mass592.16
IUPAC Name2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[1-(4-ethylsulfanylphenyl)-2-methoxyethyl]-1-(2-fluoroethyl)indole-5-carboxamide
SMILESCCSc1ccc(C(COC)NC(=O)c2ccc3c(c2)cc(Cc2ccc(Cl)cc2C(F)(F)F)n3CCF)cc1
InChIInChI=1S/C30H29ClF4N2O2S/c1-3-40-25-9-5-19(6-10-25)27(18-39-2)36-29(38)21-7-11-28-22(14-21)16-24(37(28)13-12-32)15-20-4-8-23(31)17-26(20)30(33,34)35/h4-11,14,16-17,27H,3,12-13,15,18H2,1-2H3,(H,36,38)
InChIKeyRMCKLKUKDDASQS-UHFFFAOYSA-N
XLogP8.10
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.09
LogP ≤ 58.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[1-(4-ethylsulfanylphenyl)-2-methoxyethyl]-1-(2-fluoroethyl)indole-5-carboxamide?
The IUPAC name of 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[1-(4-ethylsulfanylphenyl)-2-methoxyethyl]-1-(2-fluoroethyl)indole-5-carboxamide (CID 137403473) is 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[1-(4-ethylsulfanylphenyl)-2-methoxyethyl]-1-(2-fluoroethyl)indole-5-carboxamide.
What is the SMILES notation for 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[1-(4-ethylsulfanylphenyl)-2-methoxyethyl]-1-(2-fluoroethyl)indole-5-carboxamide?
The canonical SMILES for 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[1-(4-ethylsulfanylphenyl)-2-methoxyethyl]-1-(2-fluoroethyl)indole-5-carboxamide is CCSc1ccc(C(COC)NC(=O)c2ccc3c(c2)cc(Cc2ccc(Cl)cc2C(F)(F)F)n3CCF)cc1.
What is the InChIKey of 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[1-(4-ethylsulfanylphenyl)-2-methoxyethyl]-1-(2-fluoroethyl)indole-5-carboxamide?
The InChIKey is RMCKLKUKDDASQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClF4N2O2S/c1-3-40-25-9-5-19(6-10-25)27(18-39-2)36-29(38)21-7-11-28-22(14-21)16-24(37(28)13-12-32)15-20-4-8-23(31)17-26(20)30(33,34)35/h4-11,14,16-17,27H,3,12-13,15,18H2,1-2H3,(H,36,38).
What are the key properties of 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[1-(4-ethylsulfanylphenyl)-2-methoxyethyl]-1-(2-fluoroethyl)indole-5-carboxamide?
2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[1-(4-ethylsulfanylphenyl)-2-methoxyethyl]-1-(2-fluoroethyl)indole-5-carboxamide has a molecular weight of 593.09 g/mol, XLogP of 8.10, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[1-(4-ethylsulfanylphenyl)-2-methoxyethyl]-1-(2-fluoroethyl)indole-5-carboxamide is sourced from PubChem (CID 137403473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).