methyl (5R,6S,7S)-2-ethyl-1-methyl-5-(3-methyl-1H-indol-2-yl)-6,7-diphenyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate

C33H32N2O2 — CID 164680799

About methyl (5R,6S,7S)-2-ethyl-1-methyl-5-(3-methyl-1H-indol-2-yl)-6,7-diphenyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate

methyl (5R,6S,7S)-2-ethyl-1-methyl-5-(3-methyl-1H-indol-2-yl)-6,7-diphenyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate (PubChem CID 164680799) has the molecular formula C33H32N2O2 and a molecular weight of 488.63 g/mol. Its IUPAC name is methyl (5R,6S,7S)-2-ethyl-1-methyl-5-(3-methyl-1H-indol-2-yl)-6,7-diphenyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate.

Molecular Properties

• Compound Name: methyl (5R,6S,7S)-2-ethyl-1-methyl-5-(3-methyl-1H-indol-2-yl)-6,7-diphenyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate
• PubChem CID: 164680799
• Molecular Formula: C33H32N2O2
• Molecular Weight: 488.63 g/mol
• Exact Mass: 488.25
• IUPAC Name: methyl (5R,6S,7S)-2-ethyl-1-methyl-5-(3-methyl-1H-indol-2-yl)-6,7-diphenyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate
• SMILES: CCc1c(C)c2n(c1C(=O)OC)[C@@H](c1[nH]c3ccccc3c1C)[C@H](c1ccccc1)[C@H]2c1ccccc1
• InChI: InChI=1S/C33H32N2O2/c1-5-24-21(3)30-27(22-14-8-6-9-15-22)28(23-16-10-7-11-17-23)32(35(30)31(24)33(36)37-4)29-20(2)25-18-12-13-19-26(25)34-29/h6-19,27-28,32,34H,5H2,1-4H3/t27-,28-,32-/m1/s1
• InChIKey: APIGPVQCDSNZFH-DMBDEWFESA-N
• XLogP: 7.45
• TPSA: 47.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.63
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (5R,6S,7S)-2-ethyl-1-methyl-5-(3-methyl-1H-indol-2-yl)-6,7-diphenyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate?

The IUPAC name of methyl (5R,6S,7S)-2-ethyl-1-methyl-5-(3-methyl-1H-indol-2-yl)-6,7-diphenyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate (CID 164680799) is methyl (5R,6S,7S)-2-ethyl-1-methyl-5-(3-methyl-1H-indol-2-yl)-6,7-diphenyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate.

What is the SMILES notation for methyl (5R,6S,7S)-2-ethyl-1-methyl-5-(3-methyl-1H-indol-2-yl)-6,7-diphenyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate?

The canonical SMILES for methyl (5R,6S,7S)-2-ethyl-1-methyl-5-(3-methyl-1H-indol-2-yl)-6,7-diphenyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate is CCc1c(C)c2n(c1C(=O)OC)[C@@H](c1[nH]c3ccccc3c1C)[C@H](c1ccccc1)[C@H]2c1ccccc1.

What is the InChIKey of methyl (5R,6S,7S)-2-ethyl-1-methyl-5-(3-methyl-1H-indol-2-yl)-6,7-diphenyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate?

The InChIKey is APIGPVQCDSNZFH-DMBDEWFESA-N. The full InChI is InChI=1S/C33H32N2O2/c1-5-24-21(3)30-27(22-14-8-6-9-15-22)28(23-16-10-7-11-17-23)32(35(30)31(24)33(36)37-4)29-20(2)25-18-12-13-19-26(25)34-29/h6-19,27-28,32,34H,5H2,1-4H3/t27-,28-,32-/m1/s1.

What are the key properties of methyl (5R,6S,7S)-2-ethyl-1-methyl-5-(3-methyl-1H-indol-2-yl)-6,7-diphenyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate?

methyl (5R,6S,7S)-2-ethyl-1-methyl-5-(3-methyl-1H-indol-2-yl)-6,7-diphenyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate has a molecular weight of 488.63 g/mol, XLogP of 7.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5R,6S,7S)-2-ethyl-1-methyl-5-(3-methyl-1H-indol-2-yl)-6,7-diphenyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate is sourced from PubChem (CID 164680799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).