2-(1H-indol-3-yl)ethyl N-[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]carbamate

C44H53N4O7P — CID 25213830

About 2-(1H-indol-3-yl)ethyl N-[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]carbamate

2-(1H-indol-3-yl)ethyl N-[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]carbamate (PubChem CID 25213830) has the molecular formula C44H53N4O7P and a molecular weight of 780.90 g/mol. Its IUPAC name is 2-(1H-indol-3-yl)ethyl N-[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]carbamate.

Molecular Properties

• Compound Name: 2-(1H-indol-3-yl)ethyl N-[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]carbamate
• PubChem CID: 25213830
• Molecular Formula: C44H53N4O7P
• Molecular Weight: 780.90 g/mol
• Exact Mass: 780.37
• IUPAC Name: 2-(1H-indol-3-yl)ethyl N-[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]carbamate
• SMILES: COc1ccc(C(OC[C@H](CNC(=O)OCCc2c[nH]c3ccccc23)OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C44H53N4O7P/c1-32(2)48(33(3)4)56(54-27-12-26-45)55-40(30-47-43(49)52-28-25-34-29-46-42-16-11-10-15-41(34)42)31-53-44(35-13-8-7-9-14-35,36-17-21-38(50-5)22-18-36)37-19-23-39(51-6)24-20-37/h7-11,13-24,29,32-33,40,46H,12,25,27-28,30-31H2,1-6H3,(H,47,49)/t40-,56?/m0/s1
• InChIKey: FLCAIIAOGNMGFX-QNURPGQASA-N
• XLogP: 9.12
• TPSA: 127.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.90
LogP ≤ 5	9.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 2-(1H-indol-3-yl)ethyl N-[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]carbamate?

The IUPAC name of 2-(1H-indol-3-yl)ethyl N-[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]carbamate (CID 25213830) is 2-(1H-indol-3-yl)ethyl N-[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]carbamate.

What is the SMILES notation for 2-(1H-indol-3-yl)ethyl N-[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]carbamate?

The canonical SMILES for 2-(1H-indol-3-yl)ethyl N-[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]carbamate is COc1ccc(C(OC[C@H](CNC(=O)OCCc2c[nH]c3ccccc23)OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 2-(1H-indol-3-yl)ethyl N-[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]carbamate?

The InChIKey is FLCAIIAOGNMGFX-QNURPGQASA-N. The full InChI is InChI=1S/C44H53N4O7P/c1-32(2)48(33(3)4)56(54-27-12-26-45)55-40(30-47-43(49)52-28-25-34-29-46-42-16-11-10-15-41(34)42)31-53-44(35-13-8-7-9-14-35,36-17-21-38(50-5)22-18-36)37-19-23-39(51-6)24-20-37/h7-11,13-24,29,32-33,40,46H,12,25,27-28,30-31H2,1-6H3,(H,47,49)/t40-,56?/m0/s1.

What are the key properties of 2-(1H-indol-3-yl)ethyl N-[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]carbamate?

2-(1H-indol-3-yl)ethyl N-[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]carbamate has a molecular weight of 780.90 g/mol, XLogP of 9.12, 21 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1H-indol-3-yl)ethyl N-[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]carbamate is sourced from PubChem (CID 25213830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).