7-[(2,5-difluorophenyl)methyl]-9-(2-methoxy-3-pyridinyl)-2,3-dihydro-[1,4]dioxino[2,3-e]indole-8-carboxylic acid

C24H18F2N2O5 — CID 59434770

About 7-[(2,5-difluorophenyl)methyl]-9-(2-methoxy-3-pyridinyl)-2,3-dihydro-[1,4]dioxino[2,3-e]indole-8-carboxylic acid

7-[(2,5-difluorophenyl)methyl]-9-(2-methoxy-3-pyridinyl)-2,3-dihydro-[1,4]dioxino[2,3-e]indole-8-carboxylic acid (PubChem CID 59434770) has the molecular formula C24H18F2N2O5 and a molecular weight of 452.41 g/mol. Its IUPAC name is 7-[(2,5-difluorophenyl)methyl]-9-(2-methoxy-3-pyridinyl)-2,3-dihydro-[1,4]dioxino[2,3-e]indole-8-carboxylic acid.

Molecular Properties

• Compound Name: 7-[(2,5-difluorophenyl)methyl]-9-(2-methoxy-3-pyridinyl)-2,3-dihydro-[1,4]dioxino[2,3-e]indole-8-carboxylic acid
• PubChem CID: 59434770
• Molecular Formula: C24H18F2N2O5
• Molecular Weight: 452.41 g/mol
• Exact Mass: 452.12
• IUPAC Name: 7-[(2,5-difluorophenyl)methyl]-9-(2-methoxy-3-pyridinyl)-2,3-dihydro-[1,4]dioxino[2,3-e]indole-8-carboxylic acid
• SMILES: COc1ncccc1-c1c(C(=O)O)n(Cc2cc(F)ccc2F)c2ccc3c(c12)OCCO3
• InChI: InChI=1S/C24H18F2N2O5/c1-31-23-15(3-2-8-27-23)19-20-17(6-7-18-22(20)33-10-9-32-18)28(21(19)24(29)30)12-13-11-14(25)4-5-16(13)26/h2-8,11H,9-10,12H2,1H3,(H,29,30)
• InChIKey: PZPNENMHQKDGSV-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 82.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.41
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-[(2,5-difluorophenyl)methyl]-9-(2-methoxy-3-pyridinyl)-2,3-dihydro-[1,4]dioxino[2,3-e]indole-8-carboxylic acid?

The IUPAC name of 7-[(2,5-difluorophenyl)methyl]-9-(2-methoxy-3-pyridinyl)-2,3-dihydro-[1,4]dioxino[2,3-e]indole-8-carboxylic acid (CID 59434770) is 7-[(2,5-difluorophenyl)methyl]-9-(2-methoxy-3-pyridinyl)-2,3-dihydro-[1,4]dioxino[2,3-e]indole-8-carboxylic acid.

What is the SMILES notation for 7-[(2,5-difluorophenyl)methyl]-9-(2-methoxy-3-pyridinyl)-2,3-dihydro-[1,4]dioxino[2,3-e]indole-8-carboxylic acid?

The canonical SMILES for 7-[(2,5-difluorophenyl)methyl]-9-(2-methoxy-3-pyridinyl)-2,3-dihydro-[1,4]dioxino[2,3-e]indole-8-carboxylic acid is COc1ncccc1-c1c(C(=O)O)n(Cc2cc(F)ccc2F)c2ccc3c(c12)OCCO3.

What is the InChIKey of 7-[(2,5-difluorophenyl)methyl]-9-(2-methoxy-3-pyridinyl)-2,3-dihydro-[1,4]dioxino[2,3-e]indole-8-carboxylic acid?

The InChIKey is PZPNENMHQKDGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F2N2O5/c1-31-23-15(3-2-8-27-23)19-20-17(6-7-18-22(20)33-10-9-32-18)28(21(19)24(29)30)12-13-11-14(25)4-5-16(13)26/h2-8,11H,9-10,12H2,1H3,(H,29,30).

What are the key properties of 7-[(2,5-difluorophenyl)methyl]-9-(2-methoxy-3-pyridinyl)-2,3-dihydro-[1,4]dioxino[2,3-e]indole-8-carboxylic acid?

7-[(2,5-difluorophenyl)methyl]-9-(2-methoxy-3-pyridinyl)-2,3-dihydro-[1,4]dioxino[2,3-e]indole-8-carboxylic acid has a molecular weight of 452.41 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2,5-difluorophenyl)methyl]-9-(2-methoxy-3-pyridinyl)-2,3-dihydro-[1,4]dioxino[2,3-e]indole-8-carboxylic acid is sourced from PubChem (CID 59434770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).