2-[5-[4-[3-[tert-butyl(dimethyl)silyl]oxypropylamino]-6,7-dichloro-3-(1H-pyrazol-4-yl)indol-1-yl]-1,2-dihydrotriazol-3-yl]ethanol

C24H35Cl2N7O2Si — CID 170610171

About 2-[5-[4-[3-[tert-butyl(dimethyl)silyl]oxypropylamino]-6,7-dichloro-3-(1H-pyrazol-4-yl)indol-1-yl]-1,2-dihydrotriazol-3-yl]ethanol

2-[5-[4-[3-[tert-butyl(dimethyl)silyl]oxypropylamino]-6,7-dichloro-3-(1H-pyrazol-4-yl)indol-1-yl]-1,2-dihydrotriazol-3-yl]ethanol (PubChem CID 170610171) has the molecular formula C24H35Cl2N7O2Si and a molecular weight of 552.58 g/mol. Its IUPAC name is 2-[5-[4-[3-[tert-butyl(dimethyl)silyl]oxypropylamino]-6,7-dichloro-3-(1H-pyrazol-4-yl)indol-1-yl]-1,2-dihydrotriazol-3-yl]ethanol.

Molecular Properties

• Compound Name: 2-[5-[4-[3-[tert-butyl(dimethyl)silyl]oxypropylamino]-6,7-dichloro-3-(1H-pyrazol-4-yl)indol-1-yl]-1,2-dihydrotriazol-3-yl]ethanol
• PubChem CID: 170610171
• Molecular Formula: C24H35Cl2N7O2Si
• Molecular Weight: 552.58 g/mol
• Exact Mass: 551.20
• IUPAC Name: 2-[5-[4-[3-[tert-butyl(dimethyl)silyl]oxypropylamino]-6,7-dichloro-3-(1H-pyrazol-4-yl)indol-1-yl]-1,2-dihydrotriazol-3-yl]ethanol
• SMILES: CC(C)(C)[Si](C)(C)OCCCNc1cc(Cl)c(Cl)c2c1c(-c1cn[nH]c1)cn2C1=CN(CCO)NN1
• InChI: InChI=1S/C24H35Cl2N7O2Si/c1-24(2,3)36(4,5)35-10-6-7-27-19-11-18(25)22(26)23-21(19)17(16-12-28-29-13-16)14-33(23)20-15-32(8-9-34)31-30-20/h11-15,27,30-31,34H,6-10H2,1-5H3,(H,28,29)
• InChIKey: JNMQDISIVZQJKY-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 102.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.58
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[3-[tert-butyl(dimethyl)silyl]oxypropylamino]-6,7-dichloro-3-(1H-pyrazol-4-yl)indol-1-yl]-1,2-dihydrotriazol-3-yl]ethanol?

The IUPAC name of 2-[5-[4-[3-[tert-butyl(dimethyl)silyl]oxypropylamino]-6,7-dichloro-3-(1H-pyrazol-4-yl)indol-1-yl]-1,2-dihydrotriazol-3-yl]ethanol (CID 170610171) is 2-[5-[4-[3-[tert-butyl(dimethyl)silyl]oxypropylamino]-6,7-dichloro-3-(1H-pyrazol-4-yl)indol-1-yl]-1,2-dihydrotriazol-3-yl]ethanol.

What is the SMILES notation for 2-[5-[4-[3-[tert-butyl(dimethyl)silyl]oxypropylamino]-6,7-dichloro-3-(1H-pyrazol-4-yl)indol-1-yl]-1,2-dihydrotriazol-3-yl]ethanol?

The canonical SMILES for 2-[5-[4-[3-[tert-butyl(dimethyl)silyl]oxypropylamino]-6,7-dichloro-3-(1H-pyrazol-4-yl)indol-1-yl]-1,2-dihydrotriazol-3-yl]ethanol is CC(C)(C)[Si](C)(C)OCCCNc1cc(Cl)c(Cl)c2c1c(-c1cn[nH]c1)cn2C1=CN(CCO)NN1.

What is the InChIKey of 2-[5-[4-[3-[tert-butyl(dimethyl)silyl]oxypropylamino]-6,7-dichloro-3-(1H-pyrazol-4-yl)indol-1-yl]-1,2-dihydrotriazol-3-yl]ethanol?

The InChIKey is JNMQDISIVZQJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35Cl2N7O2Si/c1-24(2,3)36(4,5)35-10-6-7-27-19-11-18(25)22(26)23-21(19)17(16-12-28-29-13-16)14-33(23)20-15-32(8-9-34)31-30-20/h11-15,27,30-31,34H,6-10H2,1-5H3,(H,28,29).

What are the key properties of 2-[5-[4-[3-[tert-butyl(dimethyl)silyl]oxypropylamino]-6,7-dichloro-3-(1H-pyrazol-4-yl)indol-1-yl]-1,2-dihydrotriazol-3-yl]ethanol?

2-[5-[4-[3-[tert-butyl(dimethyl)silyl]oxypropylamino]-6,7-dichloro-3-(1H-pyrazol-4-yl)indol-1-yl]-1,2-dihydrotriazol-3-yl]ethanol has a molecular weight of 552.58 g/mol, XLogP of 5.24, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[4-[3-[tert-butyl(dimethyl)silyl]oxypropylamino]-6,7-dichloro-3-(1H-pyrazol-4-yl)indol-1-yl]-1,2-dihydrotriazol-3-yl]ethanol is sourced from PubChem (CID 170610171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).