[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate

C20H16F3NO3 — CID 7859918

IUPAC[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
SMILESCc1[nH]c2ccccc2c1C(=O)[C@H](C)OC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H16F3NO3/c1-11-17(15-5-3-4-6-16(15)24-11)18(25)12(2)27-19(26)13-7-9-14(10-8-13)20(21,22)23/h3-10,12,24H,1-2H3/t12-/m0/s1
InChIKeyWUBGLDGJCUXPDZ-LBPRGKRZSA-N
MW375.35 g/mol
LogP4.92
Rot. Bonds4

About [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate

[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate (PubChem CID 7859918) has the molecular formula C20H16F3NO3 and a molecular weight of 375.35 g/mol. Its IUPAC name is [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
PubChem CID7859918
Molecular FormulaC20H16F3NO3
Molecular Weight375.35 g/mol
Exact Mass375.11
IUPAC Name[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
SMILESCc1[nH]c2ccccc2c1C(=O)[C@H](C)OC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H16F3NO3/c1-11-17(15-5-3-4-6-16(15)24-11)18(25)12(2)27-19(26)13-7-9-14(10-8-13)20(21,22)23/h3-10,12,24H,1-2H3/t12-/m0/s1
InChIKeyWUBGLDGJCUXPDZ-LBPRGKRZSA-N
XLogP4.92
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.35
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-bromobenzoate
CID 7889689
[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-cyanobenzoate
CID 16522679
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204266
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 7735021
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-chlorobenzoate
CID 7477053
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7417297
[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-(cyclopropylsulfamoyl)benzoate
CID 46818423
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-benzoylbenzoate
CID 7865550
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 1H-indole-3-carboxylate
CID 7517605
methyl 2,4-dimethyl-5-[(2R)-2-[4-(trifluoromethyl)benzoyl]oxypropanoyl]-1H-pyrrole-3-carboxylate
CID 7838464
[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
CID 4832344
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 7416232

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate?
The IUPAC name of [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate (CID 7859918) is [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate.
What is the SMILES notation for [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate?
The canonical SMILES for [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate is Cc1[nH]c2ccccc2c1C(=O)[C@H](C)OC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate?
The InChIKey is WUBGLDGJCUXPDZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H16F3NO3/c1-11-17(15-5-3-4-6-16(15)24-11)18(25)12(2)27-19(26)13-7-9-14(10-8-13)20(21,22)23/h3-10,12,24H,1-2H3/t12-/m0/s1.
What are the key properties of [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate?
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate has a molecular weight of 375.35 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 7859918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).