N-[[5-[3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine

C32H30FN5O2S — CID 157286632

About N-[[5-[3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine

N-[[5-[3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine (PubChem CID 157286632) has the molecular formula C32H30FN5O2S and a molecular weight of 567.69 g/mol. Its IUPAC name is N-[[5-[3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine.

Molecular Properties

• Compound Name: N-[[5-[3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine
• PubChem CID: 157286632
• Molecular Formula: C32H30FN5O2S
• Molecular Weight: 567.69 g/mol
• Exact Mass: 567.21
• IUPAC Name: N-[[5-[3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine
• SMILES: CCNCc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(CCS(C)(=O)=O)c6)cccc5[nH]4)c3c2)c1
• InChI: InChI=1S/C32H30FN5O2S/c1-3-34-17-21-12-24(19-35-18-21)22-7-8-30-28(15-22)32(38-37-30)31-16-27-26(5-4-6-29(27)36-31)23-11-20(13-25(33)14-23)9-10-41(2,39)40/h4-8,11-16,18-19,34,36H,3,9-10,17H2,1-2H3,(H,37,38)
• InChIKey: BAHRLTFYFOROFX-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 103.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.69
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[[5-[3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine?

The IUPAC name of N-[[5-[3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine (CID 157286632) is N-[[5-[3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine.

What is the SMILES notation for N-[[5-[3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine?

The canonical SMILES for N-[[5-[3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine is CCNCc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(CCS(C)(=O)=O)c6)cccc5[nH]4)c3c2)c1.

What is the InChIKey of N-[[5-[3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine?

The InChIKey is BAHRLTFYFOROFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN5O2S/c1-3-34-17-21-12-24(19-35-18-21)22-7-8-30-28(15-22)32(38-37-30)31-16-27-26(5-4-6-29(27)36-31)23-11-20(13-25(33)14-23)9-10-41(2,39)40/h4-8,11-16,18-19,34,36H,3,9-10,17H2,1-2H3,(H,37,38).

What are the key properties of N-[[5-[3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine?

N-[[5-[3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine has a molecular weight of 567.69 g/mol, XLogP of 6.28, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine is sourced from PubChem (CID 157286632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).