2-[7-fluoro-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxyindol-3-yl]-4-(6-fluoro-4-methoxy-1-pyrimidin-2-ylindol-3-yl)-1-N,1-N,3-N,3-N-tetramethylbutane-1,3-diamine

C44H46F2N6O3 — CID 123675901

About 2-[7-fluoro-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxyindol-3-yl]-4-(6-fluoro-4-methoxy-1-pyrimidin-2-ylindol-3-yl)-1-N,1-N,3-N,3-N-tetramethylbutane-1,3-diamine

2-[7-fluoro-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxyindol-3-yl]-4-(6-fluoro-4-methoxy-1-pyrimidin-2-ylindol-3-yl)-1-N,1-N,3-N,3-N-tetramethylbutane-1,3-diamine (PubChem CID 123675901) has the molecular formula C44H46F2N6O3 and a molecular weight of 744.89 g/mol. Its IUPAC name is 2-[7-fluoro-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxyindol-3-yl]-4-(6-fluoro-4-methoxy-1-pyrimidin-2-ylindol-3-yl)-1-N,1-N,3-N,3-N-tetramethylbutane-1,3-diamine.

Molecular Properties

• Compound Name: 2-[7-fluoro-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxyindol-3-yl]-4-(6-fluoro-4-methoxy-1-pyrimidin-2-ylindol-3-yl)-1-N,1-N,3-N,3-N-tetramethylbutane-1,3-diamine
• PubChem CID: 123675901
• Molecular Formula: C44H46F2N6O3
• Molecular Weight: 744.89 g/mol
• Exact Mass: 744.36
• IUPAC Name: 2-[7-fluoro-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxyindol-3-yl]-4-(6-fluoro-4-methoxy-1-pyrimidin-2-ylindol-3-yl)-1-N,1-N,3-N,3-N-tetramethylbutane-1,3-diamine
• SMILES: COc1ccc(Cn2cc(C(CN(C)C)C(Cc3cn(-c4ncccn4)c4cc(F)cc(OC)c34)N(C)C)c3c(OCc4ccccc4)ccc(F)c32)cc1
• InChI: InChI=1S/C44H46F2N6O3/c1-49(2)26-34(37(50(3)4)21-31-25-52(44-47-19-10-20-48-44)38-22-32(45)23-40(54-6)41(31)38)35-27-51(24-29-13-15-33(53-5)16-14-29)43-36(46)17-18-39(42(35)43)55-28-30-11-8-7-9-12-30/h7-20,22-23,25,27,34,37H,21,24,26,28H2,1-6H3
• InChIKey: IMEKXVKJTZWRRV-UHFFFAOYSA-N
• XLogP: 8.12
• TPSA: 69.81 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.89
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[7-fluoro-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxyindol-3-yl]-4-(6-fluoro-4-methoxy-1-pyrimidin-2-ylindol-3-yl)-1-N,1-N,3-N,3-N-tetramethylbutane-1,3-diamine?

The IUPAC name of 2-[7-fluoro-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxyindol-3-yl]-4-(6-fluoro-4-methoxy-1-pyrimidin-2-ylindol-3-yl)-1-N,1-N,3-N,3-N-tetramethylbutane-1,3-diamine (CID 123675901) is 2-[7-fluoro-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxyindol-3-yl]-4-(6-fluoro-4-methoxy-1-pyrimidin-2-ylindol-3-yl)-1-N,1-N,3-N,3-N-tetramethylbutane-1,3-diamine.

What is the SMILES notation for 2-[7-fluoro-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxyindol-3-yl]-4-(6-fluoro-4-methoxy-1-pyrimidin-2-ylindol-3-yl)-1-N,1-N,3-N,3-N-tetramethylbutane-1,3-diamine?

The canonical SMILES for 2-[7-fluoro-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxyindol-3-yl]-4-(6-fluoro-4-methoxy-1-pyrimidin-2-ylindol-3-yl)-1-N,1-N,3-N,3-N-tetramethylbutane-1,3-diamine is COc1ccc(Cn2cc(C(CN(C)C)C(Cc3cn(-c4ncccn4)c4cc(F)cc(OC)c34)N(C)C)c3c(OCc4ccccc4)ccc(F)c32)cc1.

What is the InChIKey of 2-[7-fluoro-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxyindol-3-yl]-4-(6-fluoro-4-methoxy-1-pyrimidin-2-ylindol-3-yl)-1-N,1-N,3-N,3-N-tetramethylbutane-1,3-diamine?

The InChIKey is IMEKXVKJTZWRRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46F2N6O3/c1-49(2)26-34(37(50(3)4)21-31-25-52(44-47-19-10-20-48-44)38-22-32(45)23-40(54-6)41(31)38)35-27-51(24-29-13-15-33(53-5)16-14-29)43-36(46)17-18-39(42(35)43)55-28-30-11-8-7-9-12-30/h7-20,22-23,25,27,34,37H,21,24,26,28H2,1-6H3.

What are the key properties of 2-[7-fluoro-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxyindol-3-yl]-4-(6-fluoro-4-methoxy-1-pyrimidin-2-ylindol-3-yl)-1-N,1-N,3-N,3-N-tetramethylbutane-1,3-diamine?

2-[7-fluoro-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxyindol-3-yl]-4-(6-fluoro-4-methoxy-1-pyrimidin-2-ylindol-3-yl)-1-N,1-N,3-N,3-N-tetramethylbutane-1,3-diamine has a molecular weight of 744.89 g/mol, XLogP of 8.12, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-fluoro-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxyindol-3-yl]-4-(6-fluoro-4-methoxy-1-pyrimidin-2-ylindol-3-yl)-1-N,1-N,3-N,3-N-tetramethylbutane-1,3-diamine is sourced from PubChem (CID 123675901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).