1-[3-(2-methoxy-2-oxoethyl)-2,3-dihydro-1H-indol-5-yl]-6-(trifluoromethoxy)indole-2-carboxylic acid

C21H17F3N2O5 — CID 170751231

IUPAC1-[3-(2-methoxy-2-oxoethyl)-2,3-dihydro-1H-indol-5-yl]-6-(trifluoromethoxy)indole-2-carboxylic acid
SMILESCOC(=O)CC1CNc2ccc(-n3c(C(=O)O)cc4ccc(OC(F)(F)F)cc43)cc21
InChIInChI=1S/C21H17F3N2O5/c1-30-19(27)7-12-10-25-16-5-3-13(8-15(12)16)26-17-9-14(31-21(22,23)24)4-2-11(17)6-18(26)20(28)29/h2-6,8-9,12,25H,7,10H2,1H3,(H,28,29)
InChIKeyPJHSDKDOLNEGCJ-UHFFFAOYSA-N
MW434.37 g/mol
LogP4.30
Rot. Bonds5

About 1-[3-(2-methoxy-2-oxoethyl)-2,3-dihydro-1H-indol-5-yl]-6-(trifluoromethoxy)indole-2-carboxylic acid

1-[3-(2-methoxy-2-oxoethyl)-2,3-dihydro-1H-indol-5-yl]-6-(trifluoromethoxy)indole-2-carboxylic acid (PubChem CID 170751231) has the molecular formula C21H17F3N2O5 and a molecular weight of 434.37 g/mol. Its IUPAC name is 1-[3-(2-methoxy-2-oxoethyl)-2,3-dihydro-1H-indol-5-yl]-6-(trifluoromethoxy)indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-(2-methoxy-2-oxoethyl)-2,3-dihydro-1H-indol-5-yl]-6-(trifluoromethoxy)indole-2-carboxylic acid
PubChem CID170751231
Molecular FormulaC21H17F3N2O5
Molecular Weight434.37 g/mol
Exact Mass434.11
IUPAC Name1-[3-(2-methoxy-2-oxoethyl)-2,3-dihydro-1H-indol-5-yl]-6-(trifluoromethoxy)indole-2-carboxylic acid
SMILESCOC(=O)CC1CNc2ccc(-n3c(C(=O)O)cc4ccc(OC(F)(F)F)cc43)cc21
InChIInChI=1S/C21H17F3N2O5/c1-30-19(27)7-12-10-25-16-5-3-13(8-15(12)16)26-17-9-14(31-21(22,23)24)4-2-11(17)6-18(26)20(28)29/h2-6,8-9,12,25H,7,10H2,1H3,(H,28,29)
InChIKeyPJHSDKDOLNEGCJ-UHFFFAOYSA-N
XLogP4.30
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.37
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[3-(2-methoxy-2-oxoethyl)-2,3-dihydro-1H-indol-5-yl]-6-(trifluoromethoxy)indole-2-carboxylic acid with MolForge

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Related Compounds

1-[3-(2-methoxy-2-oxoethyl)-2,3-dihydro-1-benzofuran-6-yl]-6-(trifluoromethoxy)indole-2-carboxylic acid
CID 170751219
2-[5-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-3-yl]acetic acid
CID 170751213
ethane;1-[3-[(1R)-3-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-6-(trifluoromethoxy)indole-2-carboxylic acid
CID 170751360
1-[3-[(1S)-1-amino-2-carboxyethyl]phenyl]-6-(trifluoromethoxy)indole-2-carboxylic acid
CID 170751205
methyl 3-[3-[2-(methylcarbamoyl)-6-(trifluoromethoxy)indol-1-yl]phenyl]propanoate
CID 170751204
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
trans-methyl (1R,2R)-2-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]cyclopropane-1-carboxylate
CID 170751465
3-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]-2,2-dimethylpropanoic acid
CID 170751275
2-[1-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]cyclopropyl]acetic acid
CID 170751354
methyl (3R)-3-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 170751238
tert-butyl 3-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]propanoate
CID 170751429
[2-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]-2,2-difluoroethyl] methanesulfinate
CID 170751341

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methoxy-2-oxoethyl)-2,3-dihydro-1H-indol-5-yl]-6-(trifluoromethoxy)indole-2-carboxylic acid?
The IUPAC name of 1-[3-(2-methoxy-2-oxoethyl)-2,3-dihydro-1H-indol-5-yl]-6-(trifluoromethoxy)indole-2-carboxylic acid (CID 170751231) is 1-[3-(2-methoxy-2-oxoethyl)-2,3-dihydro-1H-indol-5-yl]-6-(trifluoromethoxy)indole-2-carboxylic acid.
What is the SMILES notation for 1-[3-(2-methoxy-2-oxoethyl)-2,3-dihydro-1H-indol-5-yl]-6-(trifluoromethoxy)indole-2-carboxylic acid?
The canonical SMILES for 1-[3-(2-methoxy-2-oxoethyl)-2,3-dihydro-1H-indol-5-yl]-6-(trifluoromethoxy)indole-2-carboxylic acid is COC(=O)CC1CNc2ccc(-n3c(C(=O)O)cc4ccc(OC(F)(F)F)cc43)cc21.
What is the InChIKey of 1-[3-(2-methoxy-2-oxoethyl)-2,3-dihydro-1H-indol-5-yl]-6-(trifluoromethoxy)indole-2-carboxylic acid?
The InChIKey is PJHSDKDOLNEGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O5/c1-30-19(27)7-12-10-25-16-5-3-13(8-15(12)16)26-17-9-14(31-21(22,23)24)4-2-11(17)6-18(26)20(28)29/h2-6,8-9,12,25H,7,10H2,1H3,(H,28,29).
What are the key properties of 1-[3-(2-methoxy-2-oxoethyl)-2,3-dihydro-1H-indol-5-yl]-6-(trifluoromethoxy)indole-2-carboxylic acid?
1-[3-(2-methoxy-2-oxoethyl)-2,3-dihydro-1H-indol-5-yl]-6-(trifluoromethoxy)indole-2-carboxylic acid has a molecular weight of 434.37 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methoxy-2-oxoethyl)-2,3-dihydro-1H-indol-5-yl]-6-(trifluoromethoxy)indole-2-carboxylic acid is sourced from PubChem (CID 170751231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).