ethyl 2-[4-amino-3-(1H-indol-2-yl)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate

C19H17F3N2O3 — CID 151059968

IUPACethyl 2-[4-amino-3-(1H-indol-2-yl)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCCOC(=O)C(O)(c1ccc(N)c(-c2cc3ccccc3[nH]2)c1)C(F)(F)F
InChIInChI=1S/C19H17F3N2O3/c1-2-27-17(25)18(26,19(20,21)22)12-7-8-14(23)13(10-12)16-9-11-5-3-4-6-15(11)24-16/h3-10,24,26H,2,23H2,1H3
InChIKeyMFYNTZGONDORJW-UHFFFAOYSA-N
MW378.35 g/mol
LogP3.73
Rot. Bonds4

About ethyl 2-[4-amino-3-(1H-indol-2-yl)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate

ethyl 2-[4-amino-3-(1H-indol-2-yl)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate (PubChem CID 151059968) has the molecular formula C19H17F3N2O3 and a molecular weight of 378.35 g/mol. Its IUPAC name is ethyl 2-[4-amino-3-(1H-indol-2-yl)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate.

Molecular Properties

Compound Nameethyl 2-[4-amino-3-(1H-indol-2-yl)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
PubChem CID151059968
Molecular FormulaC19H17F3N2O3
Molecular Weight378.35 g/mol
Exact Mass378.12
IUPAC Nameethyl 2-[4-amino-3-(1H-indol-2-yl)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCCOC(=O)C(O)(c1ccc(N)c(-c2cc3ccccc3[nH]2)c1)C(F)(F)F
InChIInChI=1S/C19H17F3N2O3/c1-2-27-17(25)18(26,19(20,21)22)12-7-8-14(23)13(10-12)16-9-11-5-3-4-6-15(11)24-16/h3-10,24,26H,2,23H2,1H3
InChIKeyMFYNTZGONDORJW-UHFFFAOYSA-N
XLogP3.73
TPSA88.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(3-chloro-4-fluorophenyl)-3,3,3-trifluoro-2-hydroxypropanoate
CID 83411281
ethyl (2R)-2-(4-ethylphenyl)-3,3,3-trifluoro-2-hydroxypropanoate
CID 159573872
ethyl N-[2-(1H-indol-2-yl)phenyl]carbamate
CID 134835195
ethyl (2S)-2-(2-amino-1,3-benzothiazol-6-yl)-3,3,3-trifluoro-2-hydroxypropanoate
CID 2222639
ethyl 3,3,3-trifluoro-2-hydroxy-2-naphthalen-1-ylpropanoate
CID 12060174
ethyl 2-(2-ethyl-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate
CID 135003503
ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(4-phenylmethoxyphenyl)propanoate
CID 15953694
ethyl 3,3,3-trifluoro-2-hydroxy-2-[4-[(2-hydroxyphenyl)methylideneamino]-3-methylphenyl]propanoate
CID 3492337
ethyl 2,2-difluoro-2-naphthalen-2-ylacetate
CID 12585543
ethane;ethyl 1H-indole-2-carboxylate
CID 91376411
diethyl 2-[[4-[(2S)-3-ethoxy-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl]-2-methylanilino]methylidene]propanedioate
CID 7084315
ethyl 3,3,3-trifluoro-2-hydroxy-2-[2-(phenylcarbamoylamino)-1,3-benzothiazol-6-yl]propanoate
CID 2966980

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-amino-3-(1H-indol-2-yl)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate?
The IUPAC name of ethyl 2-[4-amino-3-(1H-indol-2-yl)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate (CID 151059968) is ethyl 2-[4-amino-3-(1H-indol-2-yl)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate.
What is the SMILES notation for ethyl 2-[4-amino-3-(1H-indol-2-yl)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate?
The canonical SMILES for ethyl 2-[4-amino-3-(1H-indol-2-yl)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate is CCOC(=O)C(O)(c1ccc(N)c(-c2cc3ccccc3[nH]2)c1)C(F)(F)F.
What is the InChIKey of ethyl 2-[4-amino-3-(1H-indol-2-yl)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate?
The InChIKey is MFYNTZGONDORJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O3/c1-2-27-17(25)18(26,19(20,21)22)12-7-8-14(23)13(10-12)16-9-11-5-3-4-6-15(11)24-16/h3-10,24,26H,2,23H2,1H3.
What are the key properties of ethyl 2-[4-amino-3-(1H-indol-2-yl)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate?
ethyl 2-[4-amino-3-(1H-indol-2-yl)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate has a molecular weight of 378.35 g/mol, XLogP of 3.73, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-amino-3-(1H-indol-2-yl)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate is sourced from PubChem (CID 151059968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).