methyl 3-[3-[2-(methylcarbamoyl)-6-(trifluoromethoxy)indol-1-yl]phenyl]propanoate

C21H19F3N2O4 — CID 170751204

IUPACmethyl 3-[3-[2-(methylcarbamoyl)-6-(trifluoromethoxy)indol-1-yl]phenyl]propanoate
SMILESCNC(=O)c1cc2ccc(OC(F)(F)F)cc2n1-c1cccc(CCC(=O)OC)c1
InChIInChI=1S/C21H19F3N2O4/c1-25-20(28)18-11-14-7-8-16(30-21(22,23)24)12-17(14)26(18)15-5-3-4-13(10-15)6-9-19(27)29-2/h3-5,7-8,10-12H,6,9H2,1-2H3,(H,25,28)
InChIKeyRCLHVZROLSQDPU-UHFFFAOYSA-N
MW420.39 g/mol
LogP3.99
Rot. Bonds6

About methyl 3-[3-[2-(methylcarbamoyl)-6-(trifluoromethoxy)indol-1-yl]phenyl]propanoate

methyl 3-[3-[2-(methylcarbamoyl)-6-(trifluoromethoxy)indol-1-yl]phenyl]propanoate (PubChem CID 170751204) has the molecular formula C21H19F3N2O4 and a molecular weight of 420.39 g/mol. Its IUPAC name is methyl 3-[3-[2-(methylcarbamoyl)-6-(trifluoromethoxy)indol-1-yl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-[2-(methylcarbamoyl)-6-(trifluoromethoxy)indol-1-yl]phenyl]propanoate
PubChem CID170751204
Molecular FormulaC21H19F3N2O4
Molecular Weight420.39 g/mol
Exact Mass420.13
IUPAC Namemethyl 3-[3-[2-(methylcarbamoyl)-6-(trifluoromethoxy)indol-1-yl]phenyl]propanoate
SMILESCNC(=O)c1cc2ccc(OC(F)(F)F)cc2n1-c1cccc(CCC(=O)OC)c1
InChIInChI=1S/C21H19F3N2O4/c1-25-20(28)18-11-14-7-8-16(30-21(22,23)24)12-17(14)26(18)15-5-3-4-13(10-15)6-9-19(27)29-2/h3-5,7-8,10-12H,6,9H2,1-2H3,(H,25,28)
InChIKeyRCLHVZROLSQDPU-UHFFFAOYSA-N
XLogP3.99
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]propanoate
CID 170751429
3-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]-2,2-dimethylpropanoic acid
CID 170751275
1-[3-[(2R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-6-(trifluoromethoxy)indole-2-carboxylic acid
CID 170751278
1-[3-(2-methoxy-2-oxoethyl)-2,3-dihydro-1-benzofuran-6-yl]-6-(trifluoromethoxy)indole-2-carboxylic acid
CID 170751219
trans-methyl (1R,2R)-2-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]cyclopropane-1-carboxylate
CID 170751465
ethane;1-[3-[(1R)-3-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-6-(trifluoromethoxy)indole-2-carboxylic acid
CID 170751360
methyl (3R)-3-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 170751238
[2-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]-2,2-difluoroethyl] methanesulfinate
CID 170751341
1-[3-[(1S)-1-amino-2-carboxyethyl]phenyl]-6-(trifluoromethoxy)indole-2-carboxylic acid
CID 170751205
1-[3-(2-methoxy-2-oxoethyl)-2,3-dihydro-1H-indol-5-yl]-6-(trifluoromethoxy)indole-2-carboxylic acid
CID 170751231
2-[1-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]cyclopropyl]acetic acid
CID 170751354
1,5-bis[3-(trifluoromethoxy)phenyl]pentan-3-one
CID 150145529

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[2-(methylcarbamoyl)-6-(trifluoromethoxy)indol-1-yl]phenyl]propanoate?
The IUPAC name of methyl 3-[3-[2-(methylcarbamoyl)-6-(trifluoromethoxy)indol-1-yl]phenyl]propanoate (CID 170751204) is methyl 3-[3-[2-(methylcarbamoyl)-6-(trifluoromethoxy)indol-1-yl]phenyl]propanoate.
What is the SMILES notation for methyl 3-[3-[2-(methylcarbamoyl)-6-(trifluoromethoxy)indol-1-yl]phenyl]propanoate?
The canonical SMILES for methyl 3-[3-[2-(methylcarbamoyl)-6-(trifluoromethoxy)indol-1-yl]phenyl]propanoate is CNC(=O)c1cc2ccc(OC(F)(F)F)cc2n1-c1cccc(CCC(=O)OC)c1.
What is the InChIKey of methyl 3-[3-[2-(methylcarbamoyl)-6-(trifluoromethoxy)indol-1-yl]phenyl]propanoate?
The InChIKey is RCLHVZROLSQDPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O4/c1-25-20(28)18-11-14-7-8-16(30-21(22,23)24)12-17(14)26(18)15-5-3-4-13(10-15)6-9-19(27)29-2/h3-5,7-8,10-12H,6,9H2,1-2H3,(H,25,28).
What are the key properties of methyl 3-[3-[2-(methylcarbamoyl)-6-(trifluoromethoxy)indol-1-yl]phenyl]propanoate?
methyl 3-[3-[2-(methylcarbamoyl)-6-(trifluoromethoxy)indol-1-yl]phenyl]propanoate has a molecular weight of 420.39 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[2-(methylcarbamoyl)-6-(trifluoromethoxy)indol-1-yl]phenyl]propanoate is sourced from PubChem (CID 170751204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).