4-[5-[3-(2-aminoethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;2,2,2-trifluoroacetic acid

C24H20F3N3O4 — CID 44529938

IUPAC4-[5-[3-(2-aminoethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESNCCc1cccc(-c2cnc3[nH]cc(-c4ccc(C(=O)O)cc4)c3c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H19N3O2.C2HF3O2/c23-9-8-14-2-1-3-17(10-14)18-11-19-20(13-25-21(19)24-12-18)15-4-6-16(7-5-15)22(26)27;3-2(4,5)1(6)7/h1-7,10-13H,8-9,23H2,(H,24,25)(H,26,27);(H,6,7)
InChIKeyJDNAOXZRTAOFEQ-UHFFFAOYSA-N
MW471.44 g/mol
LogP4.73
Rot. Bonds5

About 4-[5-[3-(2-aminoethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;2,2,2-trifluoroacetic acid

4-[5-[3-(2-aminoethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 44529938) has the molecular formula C24H20F3N3O4 and a molecular weight of 471.44 g/mol. Its IUPAC name is 4-[5-[3-(2-aminoethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[5-[3-(2-aminoethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID44529938
Molecular FormulaC24H20F3N3O4
Molecular Weight471.44 g/mol
Exact Mass471.14
IUPAC Name4-[5-[3-(2-aminoethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESNCCc1cccc(-c2cnc3[nH]cc(-c4ccc(C(=O)O)cc4)c3c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H19N3O2.C2HF3O2/c23-9-8-14-2-1-3-17(10-14)18-11-19-20(13-25-21(19)24-12-18)15-4-6-16(7-5-15)22(26)27;3-2(4,5)1(6)7/h1-7,10-13H,8-9,23H2,(H,24,25)(H,26,27);(H,6,7)
InChIKeyJDNAOXZRTAOFEQ-UHFFFAOYSA-N
XLogP4.73
TPSA129.30 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.44
LogP ≤ 54.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-(2-aminoethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[5-[3-(2-aminoethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;2,2,2-trifluoroacetic acid (CID 44529938) is 4-[5-[3-(2-aminoethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[5-[3-(2-aminoethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[5-[3-(2-aminoethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;2,2,2-trifluoroacetic acid is NCCc1cccc(-c2cnc3[nH]cc(-c4ccc(C(=O)O)cc4)c3c2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[5-[3-(2-aminoethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is JDNAOXZRTAOFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2.C2HF3O2/c23-9-8-14-2-1-3-17(10-14)18-11-19-20(13-25-21(19)24-12-18)15-4-6-16(7-5-15)22(26)27;3-2(4,5)1(6)7/h1-7,10-13H,8-9,23H2,(H,24,25)(H,26,27);(H,6,7).
What are the key properties of 4-[5-[3-(2-aminoethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;2,2,2-trifluoroacetic acid?
4-[5-[3-(2-aminoethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 471.44 g/mol, XLogP of 4.73, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-(2-aminoethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44529938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).