1-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-3,3-dimethylbutan-1-ol

C33H32FN5O2 — CID 137308960

About 1-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-3,3-dimethylbutan-1-ol

1-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-3,3-dimethylbutan-1-ol (PubChem CID 137308960) has the molecular formula C33H32FN5O2 and a molecular weight of 549.65 g/mol. Its IUPAC name is 1-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-3,3-dimethylbutan-1-ol.

Molecular Properties

• Compound Name: 1-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-3,3-dimethylbutan-1-ol
• PubChem CID: 137308960
• Molecular Formula: C33H32FN5O2
• Molecular Weight: 549.65 g/mol
• Exact Mass: 549.25
• IUPAC Name: 1-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-3,3-dimethylbutan-1-ol
• SMILES: COc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(O)CC(C)(C)C)c6)cc45)cc23)c1
• InChI: InChI=1S/C33H32FN5O2/c1-33(2,3)16-31(40)36-23-11-21(17-35-18-23)19-8-9-29-27(13-19)32(39-38-29)30-15-26-25(6-5-7-28(26)37-30)20-10-22(34)14-24(12-20)41-4/h5-15,17-18,31,36-37,40H,16H2,1-4H3,(H,38,39)
• InChIKey: ZELCOFAZILBTDL-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 98.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.65
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-3,3-dimethylbutan-1-ol?

The IUPAC name of 1-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-3,3-dimethylbutan-1-ol (CID 137308960) is 1-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-3,3-dimethylbutan-1-ol.

What is the SMILES notation for 1-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-3,3-dimethylbutan-1-ol?

The canonical SMILES for 1-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-3,3-dimethylbutan-1-ol is COc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(O)CC(C)(C)C)c6)cc45)cc23)c1.

What is the InChIKey of 1-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-3,3-dimethylbutan-1-ol?

The InChIKey is ZELCOFAZILBTDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FN5O2/c1-33(2,3)16-31(40)36-23-11-21(17-35-18-23)19-8-9-29-27(13-19)32(39-38-29)30-15-26-25(6-5-7-28(26)37-30)20-10-22(34)14-24(12-20)41-4/h5-15,17-18,31,36-37,40H,16H2,1-4H3,(H,38,39).

What are the key properties of 1-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-3,3-dimethylbutan-1-ol?

1-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-3,3-dimethylbutan-1-ol has a molecular weight of 549.65 g/mol, XLogP of 7.75, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-3,3-dimethylbutan-1-ol is sourced from PubChem (CID 137308960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).