N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide

C34H33FN6O2 — CID 137115556

About N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide

N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide (PubChem CID 137115556) has the molecular formula C34H33FN6O2 and a molecular weight of 576.68 g/mol. Its IUPAC name is N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide.

Molecular Properties

• Compound Name: N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide
• PubChem CID: 137115556
• Molecular Formula: C34H33FN6O2
• Molecular Weight: 576.68 g/mol
• Exact Mass: 576.26
• IUPAC Name: N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide
• SMILES: CCCC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(OCCN(C)C)c6)cccc5[nH]4)c3c2)c1
• InChI: InChI=1S/C34H33FN6O2/c1-4-6-33(42)37-25-14-23(19-36-20-25)21-9-10-31-29(16-21)34(40-39-31)32-18-28-27(7-5-8-30(28)38-32)22-13-24(35)17-26(15-22)43-12-11-41(2)3/h5,7-10,13-20,38H,4,6,11-12H2,1-3H3,(H,37,42)(H,39,40)
• InChIKey: IRSXGSXDXFPUBH-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 98.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.68
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide?

The IUPAC name of N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide (CID 137115556) is N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide.

What is the SMILES notation for N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide?

The canonical SMILES for N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide is CCCC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(OCCN(C)C)c6)cccc5[nH]4)c3c2)c1.

What is the InChIKey of N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide?

The InChIKey is IRSXGSXDXFPUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33FN6O2/c1-4-6-33(42)37-25-14-23(19-36-20-25)21-9-10-31-29(16-21)34(40-39-31)32-18-28-27(7-5-8-30(28)38-32)22-13-24(35)17-26(15-22)43-12-11-41(2)3/h5,7-10,13-20,38H,4,6,11-12H2,1-3H3,(H,37,42)(H,39,40).

What are the key properties of N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide?

N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide has a molecular weight of 576.68 g/mol, XLogP of 7.26, 10 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-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide is sourced from PubChem (CID 137115556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).