2-[3-fluoro-5-[2-[5-(4-methyl-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine

C31H28FN5O — CID 137116375

About 2-[3-fluoro-5-[2-[5-(4-methyl-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine

2-[3-fluoro-5-[2-[5-(4-methyl-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine (PubChem CID 137116375) has the molecular formula C31H28FN5O and a molecular weight of 505.60 g/mol. Its IUPAC name is 2-[3-fluoro-5-[2-[5-(4-methyl-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine.

Molecular Properties

• Compound Name: 2-[3-fluoro-5-[2-[5-(4-methyl-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine
• PubChem CID: 137116375
• Molecular Formula: C31H28FN5O
• Molecular Weight: 505.60 g/mol
• Exact Mass: 505.23
• IUPAC Name: 2-[3-fluoro-5-[2-[5-(4-methyl-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine
• SMILES: Cc1ccncc1-c1ccc2[nH]nc(-c3cc4c(-c5cc(F)cc(OCCN(C)C)c5)cccc4[nH]3)c2c1
• InChI: InChI=1S/C31H28FN5O/c1-19-9-10-33-18-27(19)20-7-8-29-26(15-20)31(36-35-29)30-17-25-24(5-4-6-28(25)34-30)21-13-22(32)16-23(14-21)38-12-11-37(2)3/h4-10,13-18,34H,11-12H2,1-3H3,(H,35,36)
• InChIKey: BWJPDNCIFRKGPK-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 69.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.60
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[3-fluoro-5-[2-[5-(4-methyl-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine (CID 137116375) is 2-[3-fluoro-5-[2-[5-(4-methyl-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine.

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

The canonical SMILES for 2-[3-fluoro-5-[2-[5-(4-methyl-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine is Cc1ccncc1-c1ccc2[nH]nc(-c3cc4c(-c5cc(F)cc(OCCN(C)C)c5)cccc4[nH]3)c2c1.

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

The InChIKey is BWJPDNCIFRKGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN5O/c1-19-9-10-33-18-27(19)20-7-8-29-26(15-20)31(36-35-29)30-17-25-24(5-4-6-28(25)34-30)21-13-22(32)16-23(14-21)38-12-11-37(2)3/h4-10,13-18,34H,11-12H2,1-3H3,(H,35,36).

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

2-[3-fluoro-5-[2-[5-(4-methyl-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine has a molecular weight of 505.60 g/mol, XLogP of 6.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-fluoro-5-[2-[5-(4-methyl-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 137116375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).