1-methyl-5-methylsulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide

C19H17F3N2O3S — CID 4127163

IUPAC1-methyl-5-methylsulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide
SMILESCn1c(C(=O)NCc2cccc(C(F)(F)F)c2)cc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C19H17F3N2O3S/c1-24-16-7-6-15(28(2,26)27)9-13(16)10-17(24)18(25)23-11-12-4-3-5-14(8-12)19(20,21)22/h3-10H,11H2,1-2H3,(H,23,25)
InChIKeyHPHSWBAAFJBDBH-UHFFFAOYSA-N
MW410.42 g/mol
LogP3.53
Rot. Bonds4

About 1-methyl-5-methylsulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide

1-methyl-5-methylsulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide (PubChem CID 4127163) has the molecular formula C19H17F3N2O3S and a molecular weight of 410.42 g/mol. Its IUPAC name is 1-methyl-5-methylsulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide.

Molecular Properties

Compound Name1-methyl-5-methylsulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide
PubChem CID4127163
Molecular FormulaC19H17F3N2O3S
Molecular Weight410.42 g/mol
Exact Mass410.09
IUPAC Name1-methyl-5-methylsulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide
SMILESCn1c(C(=O)NCc2cccc(C(F)(F)F)c2)cc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C19H17F3N2O3S/c1-24-16-7-6-15(28(2,26)27)9-13(16)10-17(24)18(25)23-11-12-4-3-5-14(8-12)19(20,21)22/h3-10H,11H2,1-2H3,(H,23,25)
InChIKeyHPHSWBAAFJBDBH-UHFFFAOYSA-N
XLogP3.53
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-methylsulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide?
The IUPAC name of 1-methyl-5-methylsulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide (CID 4127163) is 1-methyl-5-methylsulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide.
What is the SMILES notation for 1-methyl-5-methylsulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide?
The canonical SMILES for 1-methyl-5-methylsulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide is Cn1c(C(=O)NCc2cccc(C(F)(F)F)c2)cc2cc(S(C)(=O)=O)ccc21.
What is the InChIKey of 1-methyl-5-methylsulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide?
The InChIKey is HPHSWBAAFJBDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O3S/c1-24-16-7-6-15(28(2,26)27)9-13(16)10-17(24)18(25)23-11-12-4-3-5-14(8-12)19(20,21)22/h3-10H,11H2,1-2H3,(H,23,25).
What are the key properties of 1-methyl-5-methylsulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide?
1-methyl-5-methylsulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide has a molecular weight of 410.42 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-methylsulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide is sourced from PubChem (CID 4127163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).