3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]phenol

C31H26FN5O — CID 137115754

About 3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]phenol

3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]phenol (PubChem CID 137115754) has the molecular formula C31H26FN5O and a molecular weight of 503.58 g/mol. Its IUPAC name is 3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]phenol.

Molecular Properties

• Compound Name: 3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]phenol
• PubChem CID: 137115754
• Molecular Formula: C31H26FN5O
• Molecular Weight: 503.58 g/mol
• Exact Mass: 503.21
• IUPAC Name: 3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]phenol
• SMILES: Oc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCCC7)c6)cc45)cc23)c1
• InChI: InChI=1S/C31H26FN5O/c32-23-11-21(12-24(38)14-23)25-4-3-5-28-26(25)15-30(34-28)31-27-13-20(6-7-29(27)35-36-31)22-10-19(16-33-17-22)18-37-8-1-2-9-37/h3-7,10-17,34,38H,1-2,8-9,18H2,(H,35,36)
• InChIKey: NEUMTNXVPMDZRK-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 80.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.58
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]phenol?

The IUPAC name of 3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]phenol (CID 137115754) is 3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]phenol.

What is the SMILES notation for 3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]phenol?

The canonical SMILES for 3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]phenol is Oc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCCC7)c6)cc45)cc23)c1.

What is the InChIKey of 3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]phenol?

The InChIKey is NEUMTNXVPMDZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26FN5O/c32-23-11-21(12-24(38)14-23)25-4-3-5-28-26(25)15-30(34-28)31-27-13-20(6-7-29(27)35-36-31)22-10-19(16-33-17-22)18-37-8-1-2-9-37/h3-7,10-17,34,38H,1-2,8-9,18H2,(H,35,36).

What are the key properties of 3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]phenol?

3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]phenol has a molecular weight of 503.58 g/mol, XLogP of 6.88, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]phenol is sourced from PubChem (CID 137115754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).