2-adamantyl N-[(Z,2R)-1-(1H-indol-3-yl)-2-methyl-6-phenylhex-3-en-2-yl]carbamate

C32H38N2O2 — CID 15754545

About 2-adamantyl N-[(Z,2R)-1-(1H-indol-3-yl)-2-methyl-6-phenylhex-3-en-2-yl]carbamate

2-adamantyl N-[(Z,2R)-1-(1H-indol-3-yl)-2-methyl-6-phenylhex-3-en-2-yl]carbamate (PubChem CID 15754545) has the molecular formula C32H38N2O2 and a molecular weight of 482.67 g/mol. Its IUPAC name is 2-adamantyl N-[(Z,2R)-1-(1H-indol-3-yl)-2-methyl-6-phenylhex-3-en-2-yl]carbamate.

Molecular Properties

• Compound Name: 2-adamantyl N-[(Z,2R)-1-(1H-indol-3-yl)-2-methyl-6-phenylhex-3-en-2-yl]carbamate
• PubChem CID: 15754545
• Molecular Formula: C32H38N2O2
• Molecular Weight: 482.67 g/mol
• Exact Mass: 482.29
• IUPAC Name: 2-adamantyl N-[(Z,2R)-1-(1H-indol-3-yl)-2-methyl-6-phenylhex-3-en-2-yl]carbamate
• SMILES: C[C@](/C=C\CCc1ccccc1)(Cc1c[nH]c2ccccc12)NC(=O)OC1C2CC3CC(C2)CC1C3
• InChI: InChI=1S/C32H38N2O2/c1-32(14-8-7-11-22-9-3-2-4-10-22,20-27-21-33-29-13-6-5-12-28(27)29)34-31(35)36-30-25-16-23-15-24(18-25)19-26(30)17-23/h2-6,8-10,12-14,21,23-26,30,33H,7,11,15-20H2,1H3,(H,34,35)/b14-8-/t23?,24?,25?,26?,30?,32-/m0/s1
• InChIKey: IKKQWXRIVFOFKI-PRJVCHJMSA-N
• XLogP: 7.21
• TPSA: 54.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.67
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-adamantyl N-[(Z,2R)-1-(1H-indol-3-yl)-2-methyl-6-phenylhex-3-en-2-yl]carbamate?

The IUPAC name of 2-adamantyl N-[(Z,2R)-1-(1H-indol-3-yl)-2-methyl-6-phenylhex-3-en-2-yl]carbamate (CID 15754545) is 2-adamantyl N-[(Z,2R)-1-(1H-indol-3-yl)-2-methyl-6-phenylhex-3-en-2-yl]carbamate.

What is the SMILES notation for 2-adamantyl N-[(Z,2R)-1-(1H-indol-3-yl)-2-methyl-6-phenylhex-3-en-2-yl]carbamate?

The canonical SMILES for 2-adamantyl N-[(Z,2R)-1-(1H-indol-3-yl)-2-methyl-6-phenylhex-3-en-2-yl]carbamate is C[C@](/C=C\CCc1ccccc1)(Cc1c[nH]c2ccccc12)NC(=O)OC1C2CC3CC(C2)CC1C3.

What is the InChIKey of 2-adamantyl N-[(Z,2R)-1-(1H-indol-3-yl)-2-methyl-6-phenylhex-3-en-2-yl]carbamate?

The InChIKey is IKKQWXRIVFOFKI-PRJVCHJMSA-N. The full InChI is InChI=1S/C32H38N2O2/c1-32(14-8-7-11-22-9-3-2-4-10-22,20-27-21-33-29-13-6-5-12-28(27)29)34-31(35)36-30-25-16-23-15-24(18-25)19-26(30)17-23/h2-6,8-10,12-14,21,23-26,30,33H,7,11,15-20H2,1H3,(H,34,35)/b14-8-/t23?,24?,25?,26?,30?,32-/m0/s1.

What are the key properties of 2-adamantyl N-[(Z,2R)-1-(1H-indol-3-yl)-2-methyl-6-phenylhex-3-en-2-yl]carbamate?

2-adamantyl N-[(Z,2R)-1-(1H-indol-3-yl)-2-methyl-6-phenylhex-3-en-2-yl]carbamate has a molecular weight of 482.67 g/mol, XLogP of 7.21, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-adamantyl N-[(Z,2R)-1-(1H-indol-3-yl)-2-methyl-6-phenylhex-3-en-2-yl]carbamate is sourced from PubChem (CID 15754545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).