3-[2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]ethyl]-1H-indole-6-carboxylic acid

C20H19F3N2O3 — CID 21071648

IUPAC3-[2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]ethyl]-1H-indole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(CCNCc3cccc(OCC(F)(F)F)c3)c[nH]c2c1
InChIInChI=1S/C20H19F3N2O3/c21-20(22,23)12-28-16-3-1-2-13(8-16)10-24-7-6-15-11-25-18-9-14(19(26)27)4-5-17(15)18/h1-5,8-9,11,24-25H,6-7,10,12H2,(H,26,27)
InChIKeyVHAQRNICMQDRDX-UHFFFAOYSA-N
MW392.38 g/mol
LogP4.14
Rot. Bonds8

About 3-[2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]ethyl]-1H-indole-6-carboxylic acid

3-[2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]ethyl]-1H-indole-6-carboxylic acid (PubChem CID 21071648) has the molecular formula C20H19F3N2O3 and a molecular weight of 392.38 g/mol. Its IUPAC name is 3-[2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]ethyl]-1H-indole-6-carboxylic acid.

Molecular Properties

Compound Name3-[2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]ethyl]-1H-indole-6-carboxylic acid
PubChem CID21071648
Molecular FormulaC20H19F3N2O3
Molecular Weight392.38 g/mol
Exact Mass392.13
IUPAC Name3-[2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]ethyl]-1H-indole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(CCNCc3cccc(OCC(F)(F)F)c3)c[nH]c2c1
InChIInChI=1S/C20H19F3N2O3/c21-20(22,23)12-28-16-3-1-2-13(8-16)10-24-7-6-15-11-25-18-9-14(19(26)27)4-5-17(15)18/h1-5,8-9,11,24-25H,6-7,10,12H2,(H,26,27)
InChIKeyVHAQRNICMQDRDX-UHFFFAOYSA-N
XLogP4.14
TPSA74.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.38
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine
CID 145379953
ethyl 3-[2-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methylamino]ethyl]-1H-indole-5-carboxylate
CID 87916602
2-(1H-indol-3-yl)-N-[(3-phenylmethoxyphenyl)methyl]ethanamine;hydrochloride
CID 17295021
2-(5-phenyl-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine
CID 87916674
3-[2-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methylamino]ethyl]-1H-indol-5-amine
CID 87916629
N-[[3-(2,2,3,3,3-pentafluoropropoxy)phenyl]methyl]-2-(5-propan-2-yl-1H-indol-3-yl)ethanamine
CID 87916652
3-[2-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methylamino]ethyl]-1H-indole-7-carbonitrile
CID 87916611
2-(6-fluoro-1H-indol-3-yl)-N-[[3-[(E)-2,3,3-trifluoroprop-1-enoxy]phenyl]methyl]ethanamine
CID 131986451
2-(1H-indol-3-yl)-N-[(3-pyrimidin-2-yloxyphenyl)methyl]ethanamine
CID 17213616
N-benzyl-2-(1H-indol-3-yl)ethanamine;oxalic acid
CID 17367556
3-(1H-indol-3-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]propanamide
CID 6736716
2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropyl)phenyl]methyl]ethanamine
CID 86612281

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]ethyl]-1H-indole-6-carboxylic acid?
The IUPAC name of 3-[2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]ethyl]-1H-indole-6-carboxylic acid (CID 21071648) is 3-[2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]ethyl]-1H-indole-6-carboxylic acid.
What is the SMILES notation for 3-[2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]ethyl]-1H-indole-6-carboxylic acid?
The canonical SMILES for 3-[2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]ethyl]-1H-indole-6-carboxylic acid is O=C(O)c1ccc2c(CCNCc3cccc(OCC(F)(F)F)c3)c[nH]c2c1.
What is the InChIKey of 3-[2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]ethyl]-1H-indole-6-carboxylic acid?
The InChIKey is VHAQRNICMQDRDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O3/c21-20(22,23)12-28-16-3-1-2-13(8-16)10-24-7-6-15-11-25-18-9-14(19(26)27)4-5-17(15)18/h1-5,8-9,11,24-25H,6-7,10,12H2,(H,26,27).
What are the key properties of 3-[2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]ethyl]-1H-indole-6-carboxylic acid?
3-[2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]ethyl]-1H-indole-6-carboxylic acid has a molecular weight of 392.38 g/mol, XLogP of 4.14, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]ethyl]-1H-indole-6-carboxylic acid is sourced from PubChem (CID 21071648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).