2-[1-[4-(2-fluorophenyl)-1H-indol-2-yl]ethenyl]-N-methyl-4-[5-(piperidin-1-ylmethyl)-3-pyridinyl]aniline

C34H33FN4 — CID 145248143

About 2-[1-[4-(2-fluorophenyl)-1H-indol-2-yl]ethenyl]-N-methyl-4-[5-(piperidin-1-ylmethyl)-3-pyridinyl]aniline

2-[1-[4-(2-fluorophenyl)-1H-indol-2-yl]ethenyl]-N-methyl-4-[5-(piperidin-1-ylmethyl)-3-pyridinyl]aniline (PubChem CID 145248143) has the molecular formula C34H33FN4 and a molecular weight of 516.66 g/mol. Its IUPAC name is 2-[1-[4-(2-fluorophenyl)-1H-indol-2-yl]ethenyl]-N-methyl-4-[5-(piperidin-1-ylmethyl)-3-pyridinyl]aniline.

Molecular Properties

• Compound Name: 2-[1-[4-(2-fluorophenyl)-1H-indol-2-yl]ethenyl]-N-methyl-4-[5-(piperidin-1-ylmethyl)-3-pyridinyl]aniline
• PubChem CID: 145248143
• Molecular Formula: C34H33FN4
• Molecular Weight: 516.66 g/mol
• Exact Mass: 516.27
• IUPAC Name: 2-[1-[4-(2-fluorophenyl)-1H-indol-2-yl]ethenyl]-N-methyl-4-[5-(piperidin-1-ylmethyl)-3-pyridinyl]aniline
• SMILES: C=C(c1cc2c(-c3ccccc3F)cccc2[nH]1)c1cc(-c2cncc(CN3CCCCC3)c2)ccc1NC
• InChI: InChI=1S/C34H33FN4/c1-23(34-19-30-27(10-8-12-33(30)38-34)28-9-4-5-11-31(28)35)29-18-25(13-14-32(29)36-2)26-17-24(20-37-21-26)22-39-15-6-3-7-16-39/h4-5,8-14,17-21,36,38H,1,3,6-7,15-16,22H2,2H3
• InChIKey: CMXVJHMHQJYERB-UHFFFAOYSA-N
• XLogP: 8.13
• TPSA: 43.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.66
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(2-fluorophenyl)-1H-indol-2-yl]ethenyl]-N-methyl-4-[5-(piperidin-1-ylmethyl)-3-pyridinyl]aniline?

The IUPAC name of 2-[1-[4-(2-fluorophenyl)-1H-indol-2-yl]ethenyl]-N-methyl-4-[5-(piperidin-1-ylmethyl)-3-pyridinyl]aniline (CID 145248143) is 2-[1-[4-(2-fluorophenyl)-1H-indol-2-yl]ethenyl]-N-methyl-4-[5-(piperidin-1-ylmethyl)-3-pyridinyl]aniline.

What is the SMILES notation for 2-[1-[4-(2-fluorophenyl)-1H-indol-2-yl]ethenyl]-N-methyl-4-[5-(piperidin-1-ylmethyl)-3-pyridinyl]aniline?

The canonical SMILES for 2-[1-[4-(2-fluorophenyl)-1H-indol-2-yl]ethenyl]-N-methyl-4-[5-(piperidin-1-ylmethyl)-3-pyridinyl]aniline is C=C(c1cc2c(-c3ccccc3F)cccc2[nH]1)c1cc(-c2cncc(CN3CCCCC3)c2)ccc1NC.

What is the InChIKey of 2-[1-[4-(2-fluorophenyl)-1H-indol-2-yl]ethenyl]-N-methyl-4-[5-(piperidin-1-ylmethyl)-3-pyridinyl]aniline?

The InChIKey is CMXVJHMHQJYERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33FN4/c1-23(34-19-30-27(10-8-12-33(30)38-34)28-9-4-5-11-31(28)35)29-18-25(13-14-32(29)36-2)26-17-24(20-37-21-26)22-39-15-6-3-7-16-39/h4-5,8-14,17-21,36,38H,1,3,6-7,15-16,22H2,2H3.

What are the key properties of 2-[1-[4-(2-fluorophenyl)-1H-indol-2-yl]ethenyl]-N-methyl-4-[5-(piperidin-1-ylmethyl)-3-pyridinyl]aniline?

2-[1-[4-(2-fluorophenyl)-1H-indol-2-yl]ethenyl]-N-methyl-4-[5-(piperidin-1-ylmethyl)-3-pyridinyl]aniline has a molecular weight of 516.66 g/mol, XLogP of 8.13, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-(2-fluorophenyl)-1H-indol-2-yl]ethenyl]-N-methyl-4-[5-(piperidin-1-ylmethyl)-3-pyridinyl]aniline is sourced from PubChem (CID 145248143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).