3-(1H-indol-3-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]propanoic acid

C19H17F3N2O2 — CID 68812625

IUPAC3-(1H-indol-3-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]propanoic acid
SMILESO=C(O)C(Cc1c[nH]c2ccccc12)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H17F3N2O2/c20-19(21,22)14-7-5-12(6-8-14)10-23-17(18(25)26)9-13-11-24-16-4-2-1-3-15(13)16/h1-8,11,17,23-24H,9-10H2,(H,25,26)
InChIKeyJRFKVRKRUYLSQZ-UHFFFAOYSA-N
MW362.35 g/mol
LogP3.97
Rot. Bonds6

About 3-(1H-indol-3-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]propanoic acid

3-(1H-indol-3-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]propanoic acid (PubChem CID 68812625) has the molecular formula C19H17F3N2O2 and a molecular weight of 362.35 g/mol. Its IUPAC name is 3-(1H-indol-3-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name3-(1H-indol-3-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]propanoic acid
PubChem CID68812625
Molecular FormulaC19H17F3N2O2
Molecular Weight362.35 g/mol
Exact Mass362.12
IUPAC Name3-(1H-indol-3-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]propanoic acid
SMILESO=C(O)C(Cc1c[nH]c2ccccc12)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H17F3N2O2/c20-19(21,22)14-7-5-12(6-8-14)10-23-17(18(25)26)9-13-11-24-16-4-2-1-3-15(13)16/h1-8,11,17,23-24H,9-10H2,(H,25,26)
InChIKeyJRFKVRKRUYLSQZ-UHFFFAOYSA-N
XLogP3.97
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 3-(1H-indol-3-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[(4-fluorophenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987410
(2S)-2-(benzylamino)-3-(1H-indol-3-yl)propanoic acid
CID 11483261
(2S)-2-acetamido-3-(1H-indol-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 39978358
2-[[4-(2-hydroxyethoxy)phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 17213314
(2S)-3-(1H-indol-3-yl)-2-[(3,4,5-trimethoxyphenyl)methylamino]propanoic acid
CID 51997757
(2S)-3-(1H-indol-3-yl)-2-(tritylamino)propanoic acid;3-(1H-indol-3-yl)-2-(tritylamino)propanoic acid
CID 67623773
(2S)-3-(1H-indol-3-yl)-2-(2-oxopropylamino)propanoic acid
CID 175532866
2-(2-aminoethylamino)-3-(1H-indol-3-yl)propanoic acid
CID 75310465
(2S)-2-[(3-chloro-4-methoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 29223982
(2R)-2-[(4-bromothiophen-2-yl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51997517
2-[[5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2,2,3,3,4,4-hexafluoro-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 16760931
3-(1H-indol-3-yl)-2-(3,3,3-trifluoropropanoylamino)propanoic acid
CID 16771664

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]propanoic acid?
The IUPAC name of 3-(1H-indol-3-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]propanoic acid (CID 68812625) is 3-(1H-indol-3-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]propanoic acid.
What is the SMILES notation for 3-(1H-indol-3-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]propanoic acid?
The canonical SMILES for 3-(1H-indol-3-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]propanoic acid is O=C(O)C(Cc1c[nH]c2ccccc12)NCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-(1H-indol-3-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]propanoic acid?
The InChIKey is JRFKVRKRUYLSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O2/c20-19(21,22)14-7-5-12(6-8-14)10-23-17(18(25)26)9-13-11-24-16-4-2-1-3-15(13)16/h1-8,11,17,23-24H,9-10H2,(H,25,26).
What are the key properties of 3-(1H-indol-3-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]propanoic acid?
3-(1H-indol-3-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]propanoic acid has a molecular weight of 362.35 g/mol, XLogP of 3.97, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]propanoic acid is sourced from PubChem (CID 68812625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).