4-[2-[1-(benzenesulfonyl)-6-fluoro-4-methoxyindol-3-yl]-1-(dimethylamino)ethyl]-4-(1-benzyl-7-fluoro-4-phenylmethoxyindol-3-yl)-1-[7-fluoro-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxyindol-3-yl]-6-(6-fluoro-4-methoxy-1-pyrimidin-2-ylindol-3-yl)-2-N,2-N,3-N,3-N,5-N,5-N-hexamethylhexane-2,3,5-triamine

C89H90F4N10O7S — CID 123184847

About 4-[2-[1-(benzenesulfonyl)-6-fluoro-4-methoxyindol-3-yl]-1-(dimethylamino)ethyl]-4-(1-benzyl-7-fluoro-4-phenylmethoxyindol-3-yl)-1-[7-fluoro-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxyindol-3-yl]-6-(6-fluoro-4-methoxy-1-pyrimidin-2-ylindol-3-yl)-2-N,2-N,3-N,3-N,5-N,5-N-hexamethylhexane-2,3,5-triamine

4-[2-[1-(benzenesulfonyl)-6-fluoro-4-methoxyindol-3-yl]-1-(dimethylamino)ethyl]-4-(1-benzyl-7-fluoro-4-phenylmethoxyindol-3-yl)-1-[7-fluoro-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxyindol-3-yl]-6-(6-fluoro-4-methoxy-1-pyrimidin-2-ylindol-3-yl)-2-N,2-N,3-N,3-N,5-N,5-N-hexamethylhexane-2,3,5-triamine (PubChem CID 123184847) has the molecular formula C89H90F4N10O7S and a molecular weight of 1519.82 g/mol. Its IUPAC name is 4-[2-[1-(benzenesulfonyl)-6-fluoro-4-methoxyindol-3-yl]-1-(dimethylamino)ethyl]-4-(1-benzyl-7-fluoro-4-phenylmethoxyindol-3-yl)-1-[7-fluoro-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxyindol-3-yl]-6-(6-fluoro-4-methoxy-1-pyrimidin-2-ylindol-3-yl)-2-N,2-N,3-N,3-N,5-N,5-N-hexamethylhexane-2,3,5-triamine.

Molecular Properties

• Compound Name: 4-[2-[1-(benzenesulfonyl)-6-fluoro-4-methoxyindol-3-yl]-1-(dimethylamino)ethyl]-4-(1-benzyl-7-fluoro-4-phenylmethoxyindol-3-yl)-1-[7-fluoro-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxyindol-3-yl]-6-(6-fluoro-4-methoxy-1-pyrimidin-2-ylindol-3-yl)-2-N,2-N,3-N,3-N,5-N,5-N-hexamethylhexane-2,3,5-triamine
• PubChem CID: 123184847
• Molecular Formula: C89H90F4N10O7S
• Molecular Weight: 1519.82 g/mol
• Exact Mass: 1518.67
• IUPAC Name: 4-[2-[1-(benzenesulfonyl)-6-fluoro-4-methoxyindol-3-yl]-1-(dimethylamino)ethyl]-4-(1-benzyl-7-fluoro-4-phenylmethoxyindol-3-yl)-1-[7-fluoro-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxyindol-3-yl]-6-(6-fluoro-4-methoxy-1-pyrimidin-2-ylindol-3-yl)-2-N,2-N,3-N,3-N,5-N,5-N-hexamethylhexane-2,3,5-triamine
• SMILES: COc1ccc(Cn2cc(CC(C(N(C)C)C(c3cn(Cc4ccccc4)c4c(F)ccc(OCc5ccccc5)c34)(C(Cc3cn(-c4ncccn4)c4cc(F)cc(OC)c34)N(C)C)C(Cc3cn(S(=O)(=O)c4ccccc4)c4cc(F)cc(OC)c34)N(C)C)N(C)C)c3c(OCc4ccccc4)ccc(F)c32)cc1
• InChI: InChI=1S/C89H90F4N10O7S/c1-96(2)74(43-62-52-100(51-59-33-35-67(106-9)36-34-59)85-70(92)37-39-75(83(62)85)109-56-60-27-18-13-19-28-60)87(99(7)8)89(79(97(3)4)44-63-53-102(88-94-41-24-42-95-88)72-46-65(90)48-77(107-10)81(63)72,69-55-101(50-58-25-16-12-17-26-58)86-71(93)38-40-76(84(69)86)110-57-61-29-20-14-21-30-61)80(98(5)6)45-64-54-103(111(104,105)68-31-22-15-23-32-68)73-47-66(91)49-78(108-11)82(64)73/h12-42,46-49,52-55,74,79-80,87H,43-45,50-51,56-57H2,1-11H3
• InChIKey: IWIXFOVEVCWXOD-UHFFFAOYSA-N
• XLogP: 16.05
• TPSA: 138.75 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 31
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1519.82
LogP ≤ 5	16.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(benzenesulfonyl)-6-fluoro-4-methoxyindol-3-yl]-1-(dimethylamino)ethyl]-4-(1-benzyl-7-fluoro-4-phenylmethoxyindol-3-yl)-1-[7-fluoro-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxyindol-3-yl]-6-(6-fluoro-4-methoxy-1-pyrimidin-2-ylindol-3-yl)-2-N,2-N,3-N,3-N,5-N,5-N-hexamethylhexane-2,3,5-triamine?

The IUPAC name of 4-[2-[1-(benzenesulfonyl)-6-fluoro-4-methoxyindol-3-yl]-1-(dimethylamino)ethyl]-4-(1-benzyl-7-fluoro-4-phenylmethoxyindol-3-yl)-1-[7-fluoro-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxyindol-3-yl]-6-(6-fluoro-4-methoxy-1-pyrimidin-2-ylindol-3-yl)-2-N,2-N,3-N,3-N,5-N,5-N-hexamethylhexane-2,3,5-triamine (CID 123184847) is 4-[2-[1-(benzenesulfonyl)-6-fluoro-4-methoxyindol-3-yl]-1-(dimethylamino)ethyl]-4-(1-benzyl-7-fluoro-4-phenylmethoxyindol-3-yl)-1-[7-fluoro-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxyindol-3-yl]-6-(6-fluoro-4-methoxy-1-pyrimidin-2-ylindol-3-yl)-2-N,2-N,3-N,3-N,5-N,5-N-hexamethylhexane-2,3,5-triamine.

What is the SMILES notation for 4-[2-[1-(benzenesulfonyl)-6-fluoro-4-methoxyindol-3-yl]-1-(dimethylamino)ethyl]-4-(1-benzyl-7-fluoro-4-phenylmethoxyindol-3-yl)-1-[7-fluoro-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxyindol-3-yl]-6-(6-fluoro-4-methoxy-1-pyrimidin-2-ylindol-3-yl)-2-N,2-N,3-N,3-N,5-N,5-N-hexamethylhexane-2,3,5-triamine?

The canonical SMILES for 4-[2-[1-(benzenesulfonyl)-6-fluoro-4-methoxyindol-3-yl]-1-(dimethylamino)ethyl]-4-(1-benzyl-7-fluoro-4-phenylmethoxyindol-3-yl)-1-[7-fluoro-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxyindol-3-yl]-6-(6-fluoro-4-methoxy-1-pyrimidin-2-ylindol-3-yl)-2-N,2-N,3-N,3-N,5-N,5-N-hexamethylhexane-2,3,5-triamine is COc1ccc(Cn2cc(CC(C(N(C)C)C(c3cn(Cc4ccccc4)c4c(F)ccc(OCc5ccccc5)c34)(C(Cc3cn(-c4ncccn4)c4cc(F)cc(OC)c34)N(C)C)C(Cc3cn(S(=O)(=O)c4ccccc4)c4cc(F)cc(OC)c34)N(C)C)N(C)C)c3c(OCc4ccccc4)ccc(F)c32)cc1.

What is the InChIKey of 4-[2-[1-(benzenesulfonyl)-6-fluoro-4-methoxyindol-3-yl]-1-(dimethylamino)ethyl]-4-(1-benzyl-7-fluoro-4-phenylmethoxyindol-3-yl)-1-[7-fluoro-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxyindol-3-yl]-6-(6-fluoro-4-methoxy-1-pyrimidin-2-ylindol-3-yl)-2-N,2-N,3-N,3-N,5-N,5-N-hexamethylhexane-2,3,5-triamine?

The InChIKey is IWIXFOVEVCWXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C89H90F4N10O7S/c1-96(2)74(43-62-52-100(51-59-33-35-67(106-9)36-34-59)85-70(92)37-39-75(83(62)85)109-56-60-27-18-13-19-28-60)87(99(7)8)89(79(97(3)4)44-63-53-102(88-94-41-24-42-95-88)72-46-65(90)48-77(107-10)81(63)72,69-55-101(50-58-25-16-12-17-26-58)86-71(93)38-40-76(84(69)86)110-57-61-29-20-14-21-30-61)80(98(5)6)45-64-54-103(111(104,105)68-31-22-15-23-32-68)73-47-66(91)49-78(108-11)82(64)73/h12-42,46-49,52-55,74,79-80,87H,43-45,50-51,56-57H2,1-11H3.

What are the key properties of 4-[2-[1-(benzenesulfonyl)-6-fluoro-4-methoxyindol-3-yl]-1-(dimethylamino)ethyl]-4-(1-benzyl-7-fluoro-4-phenylmethoxyindol-3-yl)-1-[7-fluoro-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxyindol-3-yl]-6-(6-fluoro-4-methoxy-1-pyrimidin-2-ylindol-3-yl)-2-N,2-N,3-N,3-N,5-N,5-N-hexamethylhexane-2,3,5-triamine?

4-[2-[1-(benzenesulfonyl)-6-fluoro-4-methoxyindol-3-yl]-1-(dimethylamino)ethyl]-4-(1-benzyl-7-fluoro-4-phenylmethoxyindol-3-yl)-1-[7-fluoro-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxyindol-3-yl]-6-(6-fluoro-4-methoxy-1-pyrimidin-2-ylindol-3-yl)-2-N,2-N,3-N,3-N,5-N,5-N-hexamethylhexane-2,3,5-triamine has a molecular weight of 1519.82 g/mol, XLogP of 16.05, 31 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[1-(benzenesulfonyl)-6-fluoro-4-methoxyindol-3-yl]-1-(dimethylamino)ethyl]-4-(1-benzyl-7-fluoro-4-phenylmethoxyindol-3-yl)-1-[7-fluoro-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxyindol-3-yl]-6-(6-fluoro-4-methoxy-1-pyrimidin-2-ylindol-3-yl)-2-N,2-N,3-N,3-N,5-N,5-N-hexamethylhexane-2,3,5-triamine is sourced from PubChem (CID 123184847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).