N-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-indazol-3-yl)-1H-indol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine

C30H27FN6 — CID 137088651

About N-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-indazol-3-yl)-1H-indol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine

N-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-indazol-3-yl)-1H-indol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 137088651) has the molecular formula C30H27FN6 and a molecular weight of 490.59 g/mol. Its IUPAC name is N-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-indazol-3-yl)-1H-indol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

• Compound Name: N-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-indazol-3-yl)-1H-indol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine
• PubChem CID: 137088651
• Molecular Formula: C30H27FN6
• Molecular Weight: 490.59 g/mol
• Exact Mass: 490.23
• IUPAC Name: N-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-indazol-3-yl)-1H-indol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine
• SMILES: CN(C)CCNc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6ccncc6)cc45)cc23)c1
• InChI: InChI=1S/C30H27FN6/c1-37(2)13-12-33-23-15-21(14-22(31)17-23)24-4-3-5-27-25(24)18-29(34-27)30-26-16-20(6-7-28(26)35-36-30)19-8-10-32-11-9-19/h3-11,14-18,33-34H,12-13H2,1-2H3,(H,35,36)
• InChIKey: YKKWCURKCMNJSM-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 72.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.59
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-indazol-3-yl)-1H-indol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine?

The IUPAC name of N-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-indazol-3-yl)-1H-indol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine (CID 137088651) is N-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-indazol-3-yl)-1H-indol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine.

What is the SMILES notation for N-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-indazol-3-yl)-1H-indol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine?

The canonical SMILES for N-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-indazol-3-yl)-1H-indol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine is CN(C)CCNc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6ccncc6)cc45)cc23)c1.

What is the InChIKey of N-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-indazol-3-yl)-1H-indol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine?

The InChIKey is YKKWCURKCMNJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN6/c1-37(2)13-12-33-23-15-21(14-22(31)17-23)24-4-3-5-27-25(24)18-29(34-27)30-26-16-20(6-7-28(26)35-36-30)19-8-10-32-11-9-19/h3-11,14-18,33-34H,12-13H2,1-2H3,(H,35,36).

What are the key properties of N-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-indazol-3-yl)-1H-indol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine?

N-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-indazol-3-yl)-1H-indol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 490.59 g/mol, XLogP of 6.55, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-indazol-3-yl)-1H-indol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 137088651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).