3-[[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-indolo[3,2-b]quinoxalin-6-ylpropan-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

C47H50N5O5P — CID 101424268

About 3-[[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-indolo[3,2-b]quinoxalin-6-ylpropan-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

3-[[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-indolo[3,2-b]quinoxalin-6-ylpropan-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (PubChem CID 101424268) has the molecular formula C47H50N5O5P and a molecular weight of 795.92 g/mol. Its IUPAC name is 3-[[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-indolo[3,2-b]quinoxalin-6-ylpropan-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

Molecular Properties

• Compound Name: 3-[[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-indolo[3,2-b]quinoxalin-6-ylpropan-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• PubChem CID: 101424268
• Molecular Formula: C47H50N5O5P
• Molecular Weight: 795.92 g/mol
• Exact Mass: 795.35
• IUPAC Name: 3-[[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-indolo[3,2-b]quinoxalin-6-ylpropan-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• SMILES: COc1ccc(C(OC[C@H](Cn2c3ccccc3c3nc4ccccc4nc32)OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C47H50N5O5P/c1-33(2)52(34(3)4)58(56-30-14-29-48)57-40(31-51-44-20-13-10-17-41(44)45-46(51)50-43-19-12-11-18-42(43)49-45)32-55-47(35-15-8-7-9-16-35,36-21-25-38(53-5)26-22-36)37-23-27-39(54-6)28-24-37/h7-13,15-28,33-34,40H,14,30-32H2,1-6H3/t40-,58?/m0/s1
• InChIKey: FJWUXSDIIFTBQS-HOGMBLCSSA-N
• XLogP: 10.42
• TPSA: 103.89 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.92
LogP ≤ 5	10.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-indolo[3,2-b]quinoxalin-6-ylpropan-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The IUPAC name of 3-[[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-indolo[3,2-b]quinoxalin-6-ylpropan-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (CID 101424268) is 3-[[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-indolo[3,2-b]quinoxalin-6-ylpropan-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

What is the SMILES notation for 3-[[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-indolo[3,2-b]quinoxalin-6-ylpropan-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The canonical SMILES for 3-[[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-indolo[3,2-b]quinoxalin-6-ylpropan-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is COc1ccc(C(OC[C@H](Cn2c3ccccc3c3nc4ccccc4nc32)OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 3-[[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-indolo[3,2-b]quinoxalin-6-ylpropan-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The InChIKey is FJWUXSDIIFTBQS-HOGMBLCSSA-N. The full InChI is InChI=1S/C47H50N5O5P/c1-33(2)52(34(3)4)58(56-30-14-29-48)57-40(31-51-44-20-13-10-17-41(44)45-46(51)50-43-19-12-11-18-42(43)49-45)32-55-47(35-15-8-7-9-16-35,36-21-25-38(53-5)26-22-36)37-23-27-39(54-6)28-24-37/h7-13,15-28,33-34,40H,14,30-32H2,1-6H3/t40-,58?/m0/s1.

What are the key properties of 3-[[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-indolo[3,2-b]quinoxalin-6-ylpropan-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

3-[[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-indolo[3,2-b]quinoxalin-6-ylpropan-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile has a molecular weight of 795.92 g/mol, XLogP of 10.42, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-indolo[3,2-b]quinoxalin-6-ylpropan-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 101424268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).