4-[[3-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]oxy]benzoic acid;2,2,2-trifluoroacetic acid

C25H23F3N4O6 — CID 12002821

IUPAC4-[[3-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]oxy]benzoic acid;2,2,2-trifluoroacetic acid
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1c[nH]c2ccc(Oc3ccc(C(=O)O)cc3)cc12.O=C(O)C(F)(F)F
InChIInChI=1S/C23H22N4O4.C2HF3O2/c24-12-16-2-1-9-27(16)22(28)20(25)10-15-13-26-21-8-7-18(11-19(15)21)31-17-5-3-14(4-6-17)23(29)30;3-2(4,5)1(6)7/h3-8,11,13,16,20,26H,1-2,9-10,25H2,(H,29,30);(H,6,7)/t16-,20-;/m0./s1
InChIKeyILBPGDOBEBBTCD-XXRBRTKDSA-N
MW532.48 g/mol
LogP3.68
Rot. Bonds6

About 4-[[3-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]oxy]benzoic acid;2,2,2-trifluoroacetic acid

4-[[3-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]oxy]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 12002821) has the molecular formula C25H23F3N4O6 and a molecular weight of 532.48 g/mol. Its IUPAC name is 4-[[3-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]oxy]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[[3-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]oxy]benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID12002821
Molecular FormulaC25H23F3N4O6
Molecular Weight532.48 g/mol
Exact Mass532.16
IUPAC Name4-[[3-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]oxy]benzoic acid;2,2,2-trifluoroacetic acid
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1c[nH]c2ccc(Oc3ccc(C(=O)O)cc3)cc12.O=C(O)C(F)(F)F
InChIInChI=1S/C23H22N4O4.C2HF3O2/c24-12-16-2-1-9-27(16)22(28)20(25)10-15-13-26-21-8-7-18(11-19(15)21)31-17-5-3-14(4-6-17)23(29)30;3-2(4,5)1(6)7/h3-8,11,13,16,20,26H,1-2,9-10,25H2,(H,29,30);(H,6,7)/t16-,20-;/m0./s1
InChIKeyILBPGDOBEBBTCD-XXRBRTKDSA-N
XLogP3.68
TPSA169.74 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.48
LogP ≤ 53.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-[[3-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]oxy]benzoic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

N-(4-methoxybenzoyl)tryptophan
CID 2787197
[3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-1H-indol-5-yl] acetate
CID 506219
2-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 1548411
1-[2-[Methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindole-3-carboxylic acid
CID 10789322
(2S)-N-[4-[3-cyano-1-[2-(methylamino)-2-oxoethyl]indol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide
CID 118735784
4-methoxy-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]benzamide
CID 788592
N-(2-(5-methoxy-1H-indol-3-yl)propyl)-4-(trifluoromethoxy)benzamide
CID 44447667
N-(2-(5-hydroxy-1H-indol-3-yl)propyl)-4-(trifluoromethoxy)benzamide
CID 44447668
[3-(1-methyl-2,5-dihydropyrrol-3-yl)-1H-indol-5-yl] benzoate
CID 44533209
ethyl 4-[[6-(1-methyl-5-oxopyrrolidin-2-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]-1H-indol-5-yl]oxy]benzoate
CID 137632657
4-[[6-(1-methyl-5-oxopyrrolidin-2-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]-1H-indol-5-yl]oxy]benzoic acid
CID 137655205
5-HT6/5-HT2A receptor ligand-1
CID 155512487

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]oxy]benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[[3-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]oxy]benzoic acid;2,2,2-trifluoroacetic acid (CID 12002821) is 4-[[3-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]oxy]benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[[3-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]oxy]benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[[3-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]oxy]benzoic acid;2,2,2-trifluoroacetic acid is N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1c[nH]c2ccc(Oc3ccc(C(=O)O)cc3)cc12.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[[3-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]oxy]benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is ILBPGDOBEBBTCD-XXRBRTKDSA-N. The full InChI is InChI=1S/C23H22N4O4.C2HF3O2/c24-12-16-2-1-9-27(16)22(28)20(25)10-15-13-26-21-8-7-18(11-19(15)21)31-17-5-3-14(4-6-17)23(29)30;3-2(4,5)1(6)7/h3-8,11,13,16,20,26H,1-2,9-10,25H2,(H,29,30);(H,6,7)/t16-,20-;/m0./s1.
What are the key properties of 4-[[3-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]oxy]benzoic acid;2,2,2-trifluoroacetic acid?
4-[[3-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]oxy]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 532.48 g/mol, XLogP of 3.68, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]oxy]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 12002821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).