1-[8-chloro-2-[2-[4-[1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-hydroxypropan-2-yl]-2-fluorophenoxy]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-(4-fluorophenyl)hexan-2-ol

C46H50Cl2F2N4O3 — CID 90977665

About 1-[8-chloro-2-[2-[4-[1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-hydroxypropan-2-yl]-2-fluorophenoxy]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-(4-fluorophenyl)hexan-2-ol

1-[8-chloro-2-[2-[4-[1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-hydroxypropan-2-yl]-2-fluorophenoxy]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-(4-fluorophenyl)hexan-2-ol (PubChem CID 90977665) has the molecular formula C46H50Cl2F2N4O3 and a molecular weight of 815.83 g/mol. Its IUPAC name is 1-[8-chloro-2-[2-[4-[1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-hydroxypropan-2-yl]-2-fluorophenoxy]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-(4-fluorophenyl)hexan-2-ol.

Molecular Properties

• Compound Name: 1-[8-chloro-2-[2-[4-[1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-hydroxypropan-2-yl]-2-fluorophenoxy]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-(4-fluorophenyl)hexan-2-ol
• PubChem CID: 90977665
• Molecular Formula: C46H50Cl2F2N4O3
• Molecular Weight: 815.83 g/mol
• Exact Mass: 814.32
• IUPAC Name: 1-[8-chloro-2-[2-[4-[1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-hydroxypropan-2-yl]-2-fluorophenoxy]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-(4-fluorophenyl)hexan-2-ol
• SMILES: CCCCC(O)(Cn1c2c(c3cc(Cl)ccc31)CN(CCOc1ccc(C(C)(O)Cn3c4c(c5cc(Cl)ccc53)CN(C)CC4)cc1F)CC2)c1ccc(F)cc1
• InChI: InChI=1S/C46H50Cl2F2N4O3/c1-4-5-18-46(56,30-6-11-34(49)12-7-30)29-54-41-14-10-33(48)25-36(41)38-27-52(20-17-43(38)54)21-22-57-44-15-8-31(23-39(44)50)45(2,55)28-53-40-13-9-32(47)24-35(40)37-26-51(3)19-16-42(37)53/h6-15,23-25,55-56H,4-5,16-22,26-29H2,1-3H3
• InChIKey: SJVQJGHHZUOBMM-UHFFFAOYSA-N
• XLogP: 9.59
• TPSA: 66.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.83
LogP ≤ 5	9.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[8-chloro-2-[2-[4-[1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-hydroxypropan-2-yl]-2-fluorophenoxy]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-(4-fluorophenyl)hexan-2-ol?

The IUPAC name of 1-[8-chloro-2-[2-[4-[1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-hydroxypropan-2-yl]-2-fluorophenoxy]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-(4-fluorophenyl)hexan-2-ol (CID 90977665) is 1-[8-chloro-2-[2-[4-[1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-hydroxypropan-2-yl]-2-fluorophenoxy]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-(4-fluorophenyl)hexan-2-ol.

What is the SMILES notation for 1-[8-chloro-2-[2-[4-[1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-hydroxypropan-2-yl]-2-fluorophenoxy]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-(4-fluorophenyl)hexan-2-ol?

The canonical SMILES for 1-[8-chloro-2-[2-[4-[1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-hydroxypropan-2-yl]-2-fluorophenoxy]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-(4-fluorophenyl)hexan-2-ol is CCCCC(O)(Cn1c2c(c3cc(Cl)ccc31)CN(CCOc1ccc(C(C)(O)Cn3c4c(c5cc(Cl)ccc53)CN(C)CC4)cc1F)CC2)c1ccc(F)cc1.

What is the InChIKey of 1-[8-chloro-2-[2-[4-[1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-hydroxypropan-2-yl]-2-fluorophenoxy]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-(4-fluorophenyl)hexan-2-ol?

The InChIKey is SJVQJGHHZUOBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H50Cl2F2N4O3/c1-4-5-18-46(56,30-6-11-34(49)12-7-30)29-54-41-14-10-33(48)25-36(41)38-27-52(20-17-43(38)54)21-22-57-44-15-8-31(23-39(44)50)45(2,55)28-53-40-13-9-32(47)24-35(40)37-26-51(3)19-16-42(37)53/h6-15,23-25,55-56H,4-5,16-22,26-29H2,1-3H3.

What are the key properties of 1-[8-chloro-2-[2-[4-[1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-hydroxypropan-2-yl]-2-fluorophenoxy]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-(4-fluorophenyl)hexan-2-ol?

1-[8-chloro-2-[2-[4-[1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-hydroxypropan-2-yl]-2-fluorophenoxy]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-(4-fluorophenyl)hexan-2-ol has a molecular weight of 815.83 g/mol, XLogP of 9.59, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[8-chloro-2-[2-[4-[1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-hydroxypropan-2-yl]-2-fluorophenoxy]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-(4-fluorophenyl)hexan-2-ol is sourced from PubChem (CID 90977665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).