(1-tritylimidazol-4-yl)methyl N-[3-(1H-indol-3-yl)-1-(2-methylpropylamino)-1-oxopropan-2-yl]carbamate

C39H39N5O3 — CID 10484081

About (1-tritylimidazol-4-yl)methyl N-[3-(1H-indol-3-yl)-1-(2-methylpropylamino)-1-oxopropan-2-yl]carbamate

(1-tritylimidazol-4-yl)methyl N-[3-(1H-indol-3-yl)-1-(2-methylpropylamino)-1-oxopropan-2-yl]carbamate (PubChem CID 10484081) has the molecular formula C39H39N5O3 and a molecular weight of 625.77 g/mol. Its IUPAC name is (1-tritylimidazol-4-yl)methyl N-[3-(1H-indol-3-yl)-1-(2-methylpropylamino)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: (1-tritylimidazol-4-yl)methyl N-[3-(1H-indol-3-yl)-1-(2-methylpropylamino)-1-oxopropan-2-yl]carbamate
• PubChem CID: 10484081
• Molecular Formula: C39H39N5O3
• Molecular Weight: 625.77 g/mol
• Exact Mass: 625.31
• IUPAC Name: (1-tritylimidazol-4-yl)methyl N-[3-(1H-indol-3-yl)-1-(2-methylpropylamino)-1-oxopropan-2-yl]carbamate
• SMILES: CC(C)CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OCc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
• InChI: InChI=1S/C39H39N5O3/c1-28(2)23-41-37(45)36(22-29-24-40-35-21-13-12-20-34(29)35)43-38(46)47-26-33-25-44(27-42-33)39(30-14-6-3-7-15-30,31-16-8-4-9-17-31)32-18-10-5-11-19-32/h3-21,24-25,27-28,36,40H,22-23,26H2,1-2H3,(H,41,45)(H,43,46)
• InChIKey: BHZNWCVELYRWOJ-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 101.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.77
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1-tritylimidazol-4-yl)methyl N-[3-(1H-indol-3-yl)-1-(2-methylpropylamino)-1-oxopropan-2-yl]carbamate?

The IUPAC name of (1-tritylimidazol-4-yl)methyl N-[3-(1H-indol-3-yl)-1-(2-methylpropylamino)-1-oxopropan-2-yl]carbamate (CID 10484081) is (1-tritylimidazol-4-yl)methyl N-[3-(1H-indol-3-yl)-1-(2-methylpropylamino)-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for (1-tritylimidazol-4-yl)methyl N-[3-(1H-indol-3-yl)-1-(2-methylpropylamino)-1-oxopropan-2-yl]carbamate?

The canonical SMILES for (1-tritylimidazol-4-yl)methyl N-[3-(1H-indol-3-yl)-1-(2-methylpropylamino)-1-oxopropan-2-yl]carbamate is CC(C)CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OCc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.

What is the InChIKey of (1-tritylimidazol-4-yl)methyl N-[3-(1H-indol-3-yl)-1-(2-methylpropylamino)-1-oxopropan-2-yl]carbamate?

The InChIKey is BHZNWCVELYRWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39N5O3/c1-28(2)23-41-37(45)36(22-29-24-40-35-21-13-12-20-34(29)35)43-38(46)47-26-33-25-44(27-42-33)39(30-14-6-3-7-15-30,31-16-8-4-9-17-31)32-18-10-5-11-19-32/h3-21,24-25,27-28,36,40H,22-23,26H2,1-2H3,(H,41,45)(H,43,46).

What are the key properties of (1-tritylimidazol-4-yl)methyl N-[3-(1H-indol-3-yl)-1-(2-methylpropylamino)-1-oxopropan-2-yl]carbamate?

(1-tritylimidazol-4-yl)methyl N-[3-(1H-indol-3-yl)-1-(2-methylpropylamino)-1-oxopropan-2-yl]carbamate has a molecular weight of 625.77 g/mol, XLogP of 6.81, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1-tritylimidazol-4-yl)methyl N-[3-(1H-indol-3-yl)-1-(2-methylpropylamino)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 10484081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).