(2S)-2-[[2,3-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-5-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C28H25F3N2O4 — CID 155533929

IUPAC(2S)-2-[[2,3-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-5-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESCc1c(C)n(Cc2cccc(C(F)(F)F)c2)c2ccc(C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)cc12
InChIInChI=1S/C28H25F3N2O4/c1-16-17(2)33(15-19-4-3-5-21(12-19)28(29,30)31)25-11-8-20(14-23(16)25)26(35)32-24(27(36)37)13-18-6-9-22(34)10-7-18/h3-12,14,24,34H,13,15H2,1-2H3,(H,32,35)(H,36,37)/t24-/m0/s1
InChIKeyIHOIBWGLUSSODJ-DEOSSOPVSA-N
MW510.51 g/mol
LogP5.46
Rot. Bonds7

About (2S)-2-[[2,3-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-5-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid

(2S)-2-[[2,3-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-5-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 155533929) has the molecular formula C28H25F3N2O4 and a molecular weight of 510.51 g/mol. Its IUPAC name is (2S)-2-[[2,3-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-5-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2,3-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-5-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID155533929
Molecular FormulaC28H25F3N2O4
Molecular Weight510.51 g/mol
Exact Mass510.18
IUPAC Name(2S)-2-[[2,3-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-5-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESCc1c(C)n(Cc2cccc(C(F)(F)F)c2)c2ccc(C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)cc12
InChIInChI=1S/C28H25F3N2O4/c1-16-17(2)33(15-19-4-3-5-21(12-19)28(29,30)31)25-11-8-20(14-23(16)25)26(35)32-24(27(36)37)13-18-6-9-22(34)10-7-18/h3-12,14,24,34H,13,15H2,1-2H3,(H,32,35)(H,36,37)/t24-/m0/s1
InChIKeyIHOIBWGLUSSODJ-DEOSSOPVSA-N
XLogP5.46
TPSA91.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.51
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide;ethane
CID 144948514
2-[2,3-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-5-yl]prop-2-enamide
CID 175883504
(2R)-3-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]propanoic acid
CID 9437907
2-[3-[[2,3-dimethyl-5-[1-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid
CID 78011291
(2S)-3-(4-phenylphenyl)-2-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid
CID 58718027
2,3-dimethyl-1-[[4-(2-methylphenyl)phenyl]methyl]-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]indole-5-carboxamide
CID 71112920
2-[4-[[2,3-dimethyl-5-[[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 53389239
2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1R)-2,2,2-trifluoro-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide
CID 71099267
1-benzyl-2,3-dimethyl-N-(4-phenylbutan-2-yl)indole-5-carboxamide
CID 20940145
(2S)-2-[5-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]propanoic acid
CID 71099716
N,2,3-trimethyl-1-[(3-methylphenyl)methyl]indole-5-carboxamide
CID 20940314
2,3-dimethyl-1-[[4-(2-methylphenyl)phenyl]methyl]-N-[1-[4-(trifluoromethyl)phenyl]ethyl]indole-5-carboxamide
CID 78012061

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2,3-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-5-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-[[2,3-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-5-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 155533929) is (2S)-2-[[2,3-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-5-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[2,3-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-5-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[2,3-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-5-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid is Cc1c(C)n(Cc2cccc(C(F)(F)F)c2)c2ccc(C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)cc12.
What is the InChIKey of (2S)-2-[[2,3-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-5-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is IHOIBWGLUSSODJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H25F3N2O4/c1-16-17(2)33(15-19-4-3-5-21(12-19)28(29,30)31)25-11-8-20(14-23(16)25)26(35)32-24(27(36)37)13-18-6-9-22(34)10-7-18/h3-12,14,24,34H,13,15H2,1-2H3,(H,32,35)(H,36,37)/t24-/m0/s1.
What are the key properties of (2S)-2-[[2,3-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-5-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
(2S)-2-[[2,3-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-5-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 510.51 g/mol, XLogP of 5.46, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2,3-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-5-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 155533929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).