2-methyl-N-(1-methylsulfonyl-2,3,6,7-tetrahydroindol-6-yl)-4-[(E)-3,3,3-trifluoroprop-1-enyl]cyclohexa-1,3-diene-1-carboxamide

C20H23F3N2O3S — CID 143533200

IUPAC2-methyl-N-(1-methylsulfonyl-2,3,6,7-tetrahydroindol-6-yl)-4-[(E)-3,3,3-trifluoroprop-1-enyl]cyclohexa-1,3-diene-1-carboxamide
SMILESCC1=C(C(=O)NC2C=CC3=C(C2)N(S(C)(=O)=O)CC3)CCC(/C=C/C(F)(F)F)=C1
InChIInChI=1S/C20H23F3N2O3S/c1-13-11-14(7-9-20(21,22)23)3-6-17(13)19(26)24-16-5-4-15-8-10-25(18(15)12-16)29(2,27)28/h4-5,7,9,11,16H,3,6,8,10,12H2,1-2H3,(H,24,26)/b9-7+
InChIKeyQMGWWJMYINFYJP-VQHVLOKHSA-N
MW428.48 g/mol
LogP3.51
Rot. Bonds4

About 2-methyl-N-(1-methylsulfonyl-2,3,6,7-tetrahydroindol-6-yl)-4-[(E)-3,3,3-trifluoroprop-1-enyl]cyclohexa-1,3-diene-1-carboxamide

2-methyl-N-(1-methylsulfonyl-2,3,6,7-tetrahydroindol-6-yl)-4-[(E)-3,3,3-trifluoroprop-1-enyl]cyclohexa-1,3-diene-1-carboxamide (PubChem CID 143533200) has the molecular formula C20H23F3N2O3S and a molecular weight of 428.48 g/mol. Its IUPAC name is 2-methyl-N-(1-methylsulfonyl-2,3,6,7-tetrahydroindol-6-yl)-4-[(E)-3,3,3-trifluoroprop-1-enyl]cyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

Compound Name2-methyl-N-(1-methylsulfonyl-2,3,6,7-tetrahydroindol-6-yl)-4-[(E)-3,3,3-trifluoroprop-1-enyl]cyclohexa-1,3-diene-1-carboxamide
PubChem CID143533200
Molecular FormulaC20H23F3N2O3S
Molecular Weight428.48 g/mol
Exact Mass428.14
IUPAC Name2-methyl-N-(1-methylsulfonyl-2,3,6,7-tetrahydroindol-6-yl)-4-[(E)-3,3,3-trifluoroprop-1-enyl]cyclohexa-1,3-diene-1-carboxamide
SMILESCC1=C(C(=O)NC2C=CC3=C(C2)N(S(C)(=O)=O)CC3)CCC(/C=C/C(F)(F)F)=C1
InChIInChI=1S/C20H23F3N2O3S/c1-13-11-14(7-9-20(21,22)23)3-6-17(13)19(26)24-16-5-4-15-8-10-25(18(15)12-16)29(2,27)28/h4-5,7,9,11,16H,3,6,8,10,12H2,1-2H3,(H,24,26)/b9-7+
InChIKeyQMGWWJMYINFYJP-VQHVLOKHSA-N
XLogP3.51
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(1-methylsulfonyl-2,3,6,7-tetrahydroindol-6-yl)-4-[(E)-3,3,3-trifluoroprop-1-enyl]cyclohexa-1,3-diene-1-carboxamide?
The IUPAC name of 2-methyl-N-(1-methylsulfonyl-2,3,6,7-tetrahydroindol-6-yl)-4-[(E)-3,3,3-trifluoroprop-1-enyl]cyclohexa-1,3-diene-1-carboxamide (CID 143533200) is 2-methyl-N-(1-methylsulfonyl-2,3,6,7-tetrahydroindol-6-yl)-4-[(E)-3,3,3-trifluoroprop-1-enyl]cyclohexa-1,3-diene-1-carboxamide.
What is the SMILES notation for 2-methyl-N-(1-methylsulfonyl-2,3,6,7-tetrahydroindol-6-yl)-4-[(E)-3,3,3-trifluoroprop-1-enyl]cyclohexa-1,3-diene-1-carboxamide?
The canonical SMILES for 2-methyl-N-(1-methylsulfonyl-2,3,6,7-tetrahydroindol-6-yl)-4-[(E)-3,3,3-trifluoroprop-1-enyl]cyclohexa-1,3-diene-1-carboxamide is CC1=C(C(=O)NC2C=CC3=C(C2)N(S(C)(=O)=O)CC3)CCC(/C=C/C(F)(F)F)=C1.
What is the InChIKey of 2-methyl-N-(1-methylsulfonyl-2,3,6,7-tetrahydroindol-6-yl)-4-[(E)-3,3,3-trifluoroprop-1-enyl]cyclohexa-1,3-diene-1-carboxamide?
The InChIKey is QMGWWJMYINFYJP-VQHVLOKHSA-N. The full InChI is InChI=1S/C20H23F3N2O3S/c1-13-11-14(7-9-20(21,22)23)3-6-17(13)19(26)24-16-5-4-15-8-10-25(18(15)12-16)29(2,27)28/h4-5,7,9,11,16H,3,6,8,10,12H2,1-2H3,(H,24,26)/b9-7+.
What are the key properties of 2-methyl-N-(1-methylsulfonyl-2,3,6,7-tetrahydroindol-6-yl)-4-[(E)-3,3,3-trifluoroprop-1-enyl]cyclohexa-1,3-diene-1-carboxamide?
2-methyl-N-(1-methylsulfonyl-2,3,6,7-tetrahydroindol-6-yl)-4-[(E)-3,3,3-trifluoroprop-1-enyl]cyclohexa-1,3-diene-1-carboxamide has a molecular weight of 428.48 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(1-methylsulfonyl-2,3,6,7-tetrahydroindol-6-yl)-4-[(E)-3,3,3-trifluoroprop-1-enyl]cyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 143533200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).