1-[3-[(1S)-1-amino-2-carboxyethyl]phenyl]-6-(trifluoromethoxy)indole-2-carboxylic acid

C19H15F3N2O5 — CID 170751205

IUPAC1-[3-[(1S)-1-amino-2-carboxyethyl]phenyl]-6-(trifluoromethoxy)indole-2-carboxylic acid
SMILESN[C@@H](CC(=O)O)c1cccc(-n2c(C(=O)O)cc3ccc(OC(F)(F)F)cc32)c1
InChIInChI=1S/C19H15F3N2O5/c20-19(21,22)29-13-5-4-11-7-16(18(27)28)24(15(11)8-13)12-3-1-2-10(6-12)14(23)9-17(25)26/h1-8,14H,9,23H2,(H,25,26)(H,27,28)/t14-/m0/s1
InChIKeyNVSRTJSRYTUTKQ-AWEZNQCLSA-N
MW408.33 g/mol
LogP3.70
Rot. Bonds6

About 1-[3-[(1S)-1-amino-2-carboxyethyl]phenyl]-6-(trifluoromethoxy)indole-2-carboxylic acid

1-[3-[(1S)-1-amino-2-carboxyethyl]phenyl]-6-(trifluoromethoxy)indole-2-carboxylic acid (PubChem CID 170751205) has the molecular formula C19H15F3N2O5 and a molecular weight of 408.33 g/mol. Its IUPAC name is 1-[3-[(1S)-1-amino-2-carboxyethyl]phenyl]-6-(trifluoromethoxy)indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-[(1S)-1-amino-2-carboxyethyl]phenyl]-6-(trifluoromethoxy)indole-2-carboxylic acid
PubChem CID170751205
Molecular FormulaC19H15F3N2O5
Molecular Weight408.33 g/mol
Exact Mass408.09
IUPAC Name1-[3-[(1S)-1-amino-2-carboxyethyl]phenyl]-6-(trifluoromethoxy)indole-2-carboxylic acid
SMILESN[C@@H](CC(=O)O)c1cccc(-n2c(C(=O)O)cc3ccc(OC(F)(F)F)cc32)c1
InChIInChI=1S/C19H15F3N2O5/c20-19(21,22)29-13-5-4-11-7-16(18(27)28)24(15(11)8-13)12-3-1-2-10(6-12)14(23)9-17(25)26/h1-8,14H,9,23H2,(H,25,26)(H,27,28)/t14-/m0/s1
InChIKeyNVSRTJSRYTUTKQ-AWEZNQCLSA-N
XLogP3.70
TPSA114.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.33
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

ethane;1-[3-[(1R)-3-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-6-(trifluoromethoxy)indole-2-carboxylic acid
CID 170751360
3-amino-3-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 53441902
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
methyl (3R)-3-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 170751238
2-[1-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]cyclopropyl]acetic acid
CID 170751354
3-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]-2,2-dimethylpropanoic acid
CID 170751275
3-amino-3-[3-(trifluoromethoxy)phenyl]propanamide
CID 103694228
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
1-[3-(2-methoxy-2-oxoethyl)-2,3-dihydro-1-benzofuran-6-yl]-6-(trifluoromethoxy)indole-2-carboxylic acid
CID 170751219
methyl 3-[3-[2-(methylcarbamoyl)-6-(trifluoromethoxy)indol-1-yl]phenyl]propanoate
CID 170751204
1-[3-(2-methoxy-2-oxoethyl)-2,3-dihydro-1H-indol-5-yl]-6-(trifluoromethoxy)indole-2-carboxylic acid
CID 170751231

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(1S)-1-amino-2-carboxyethyl]phenyl]-6-(trifluoromethoxy)indole-2-carboxylic acid?
The IUPAC name of 1-[3-[(1S)-1-amino-2-carboxyethyl]phenyl]-6-(trifluoromethoxy)indole-2-carboxylic acid (CID 170751205) is 1-[3-[(1S)-1-amino-2-carboxyethyl]phenyl]-6-(trifluoromethoxy)indole-2-carboxylic acid.
What is the SMILES notation for 1-[3-[(1S)-1-amino-2-carboxyethyl]phenyl]-6-(trifluoromethoxy)indole-2-carboxylic acid?
The canonical SMILES for 1-[3-[(1S)-1-amino-2-carboxyethyl]phenyl]-6-(trifluoromethoxy)indole-2-carboxylic acid is N[C@@H](CC(=O)O)c1cccc(-n2c(C(=O)O)cc3ccc(OC(F)(F)F)cc32)c1.
What is the InChIKey of 1-[3-[(1S)-1-amino-2-carboxyethyl]phenyl]-6-(trifluoromethoxy)indole-2-carboxylic acid?
The InChIKey is NVSRTJSRYTUTKQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H15F3N2O5/c20-19(21,22)29-13-5-4-11-7-16(18(27)28)24(15(11)8-13)12-3-1-2-10(6-12)14(23)9-17(25)26/h1-8,14H,9,23H2,(H,25,26)(H,27,28)/t14-/m0/s1.
What are the key properties of 1-[3-[(1S)-1-amino-2-carboxyethyl]phenyl]-6-(trifluoromethoxy)indole-2-carboxylic acid?
1-[3-[(1S)-1-amino-2-carboxyethyl]phenyl]-6-(trifluoromethoxy)indole-2-carboxylic acid has a molecular weight of 408.33 g/mol, XLogP of 3.70, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(1S)-1-amino-2-carboxyethyl]phenyl]-6-(trifluoromethoxy)indole-2-carboxylic acid is sourced from PubChem (CID 170751205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).