[(3aR,8bS)-4,8b-dimethyl-3-(2-phenylethyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(4-hexoxyphenyl)carbamate

C33H41N3O3 — CID 46880681

About [(3aR,8bS)-4,8b-dimethyl-3-(2-phenylethyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(4-hexoxyphenyl)carbamate

[(3aR,8bS)-4,8b-dimethyl-3-(2-phenylethyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(4-hexoxyphenyl)carbamate (PubChem CID 46880681) has the molecular formula C33H41N3O3 and a molecular weight of 527.71 g/mol. Its IUPAC name is [(3aR,8bS)-4,8b-dimethyl-3-(2-phenylethyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(4-hexoxyphenyl)carbamate.

Molecular Properties

• Compound Name: [(3aR,8bS)-4,8b-dimethyl-3-(2-phenylethyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(4-hexoxyphenyl)carbamate
• PubChem CID: 46880681
• Molecular Formula: C33H41N3O3
• Molecular Weight: 527.71 g/mol
• Exact Mass: 527.31
• IUPAC Name: [(3aR,8bS)-4,8b-dimethyl-3-(2-phenylethyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(4-hexoxyphenyl)carbamate
• SMILES: CCCCCCOc1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(CCc4ccccc4)[C@@H]2N3C)cc1
• InChI: InChI=1S/C33H41N3O3/c1-4-5-6-10-23-38-27-15-13-26(14-16-27)34-32(37)39-28-17-18-30-29(24-28)33(2)20-22-36(31(33)35(30)3)21-19-25-11-8-7-9-12-25/h7-9,11-18,24,31H,4-6,10,19-23H2,1-3H3,(H,34,37)/t31-,33-/m0/s1
• InChIKey: GOORNMPSDKZVPT-WEZIJMHWSA-N
• XLogP: 7.24
• TPSA: 54.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.71
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3aR,8bS)-4,8b-dimethyl-3-(2-phenylethyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(4-hexoxyphenyl)carbamate?

The IUPAC name of [(3aR,8bS)-4,8b-dimethyl-3-(2-phenylethyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(4-hexoxyphenyl)carbamate (CID 46880681) is [(3aR,8bS)-4,8b-dimethyl-3-(2-phenylethyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(4-hexoxyphenyl)carbamate.

What is the SMILES notation for [(3aR,8bS)-4,8b-dimethyl-3-(2-phenylethyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(4-hexoxyphenyl)carbamate?

The canonical SMILES for [(3aR,8bS)-4,8b-dimethyl-3-(2-phenylethyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(4-hexoxyphenyl)carbamate is CCCCCCOc1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(CCc4ccccc4)[C@@H]2N3C)cc1.

What is the InChIKey of [(3aR,8bS)-4,8b-dimethyl-3-(2-phenylethyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(4-hexoxyphenyl)carbamate?

The InChIKey is GOORNMPSDKZVPT-WEZIJMHWSA-N. The full InChI is InChI=1S/C33H41N3O3/c1-4-5-6-10-23-38-27-15-13-26(14-16-27)34-32(37)39-28-17-18-30-29(24-28)33(2)20-22-36(31(33)35(30)3)21-19-25-11-8-7-9-12-25/h7-9,11-18,24,31H,4-6,10,19-23H2,1-3H3,(H,34,37)/t31-,33-/m0/s1.

What are the key properties of [(3aR,8bS)-4,8b-dimethyl-3-(2-phenylethyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(4-hexoxyphenyl)carbamate?

[(3aR,8bS)-4,8b-dimethyl-3-(2-phenylethyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(4-hexoxyphenyl)carbamate has a molecular weight of 527.71 g/mol, XLogP of 7.24, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,8bS)-4,8b-dimethyl-3-(2-phenylethyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(4-hexoxyphenyl)carbamate is sourced from PubChem (CID 46880681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).