4-[2-[3-(diethylaminomethyl)-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid;2,2,2-trifluoroacetic acid

C31H34F3N3O5 — CID 44528326

About 4-[2-[3-(diethylaminomethyl)-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid;2,2,2-trifluoroacetic acid

4-[2-[3-(diethylaminomethyl)-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 44528326) has the molecular formula C31H34F3N3O5 and a molecular weight of 585.62 g/mol. Its IUPAC name is 4-[2-[3-(diethylaminomethyl)-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[2-[3-(diethylaminomethyl)-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 44528326
• Molecular Formula: C31H34F3N3O5
• Molecular Weight: 585.62 g/mol
• Exact Mass: 585.25
• IUPAC Name: 4-[2-[3-(diethylaminomethyl)-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid;2,2,2-trifluoroacetic acid
• SMILES: CCN(CC)Cc1cccc(-c2cc3c(-c4ccc(C(=O)O)c(C(C)C)c4)ccnc3[nH]2)c1OC.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H33N3O3.C2HF3O2/c1-6-32(7-2)17-20-9-8-10-23(27(20)35-5)26-16-25-21(13-14-30-28(25)31-26)19-11-12-22(29(33)34)24(15-19)18(3)4;3-2(4,5)1(6)7/h8-16,18H,6-7,17H2,1-5H3,(H,30,31)(H,33,34);(H,6,7)
• InChIKey: KXWFORSZVUQMBX-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 115.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.62
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(diethylaminomethyl)-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[2-[3-(diethylaminomethyl)-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid;2,2,2-trifluoroacetic acid (CID 44528326) is 4-[2-[3-(diethylaminomethyl)-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[2-[3-(diethylaminomethyl)-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[2-[3-(diethylaminomethyl)-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid;2,2,2-trifluoroacetic acid is CCN(CC)Cc1cccc(-c2cc3c(-c4ccc(C(=O)O)c(C(C)C)c4)ccnc3[nH]2)c1OC.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[2-[3-(diethylaminomethyl)-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is KXWFORSZVUQMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O3.C2HF3O2/c1-6-32(7-2)17-20-9-8-10-23(27(20)35-5)26-16-25-21(13-14-30-28(25)31-26)19-11-12-22(29(33)34)24(15-19)18(3)4;3-2(4,5)1(6)7/h8-16,18H,6-7,17H2,1-5H3,(H,30,31)(H,33,34);(H,6,7).

What are the key properties of 4-[2-[3-(diethylaminomethyl)-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid;2,2,2-trifluoroacetic acid?

4-[2-[3-(diethylaminomethyl)-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 585.62 g/mol, XLogP of 7.20, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[3-(diethylaminomethyl)-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44528326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).