(2R)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(2,3-diphenylbenzo[g]indol-1-yl)propan-2-ol

C37H36N2O3 — CID 98183195

About (2R)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(2,3-diphenylbenzo[g]indol-1-yl)propan-2-ol

(2R)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(2,3-diphenylbenzo[g]indol-1-yl)propan-2-ol (PubChem CID 98183195) has the molecular formula C37H36N2O3 and a molecular weight of 556.71 g/mol. Its IUPAC name is (2R)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(2,3-diphenylbenzo[g]indol-1-yl)propan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(2,3-diphenylbenzo[g]indol-1-yl)propan-2-ol
• PubChem CID: 98183195
• Molecular Formula: C37H36N2O3
• Molecular Weight: 556.71 g/mol
• Exact Mass: 556.27
• IUPAC Name: (2R)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(2,3-diphenylbenzo[g]indol-1-yl)propan-2-ol
• SMILES: COc1ccc(CCNC[C@@H](O)Cn2c(-c3ccccc3)c(-c3ccccc3)c3ccc4ccccc4c32)cc1OC
• InChI: InChI=1S/C37H36N2O3/c1-41-33-20-17-26(23-34(33)42-2)21-22-38-24-30(40)25-39-36(29-14-7-4-8-15-29)35(28-12-5-3-6-13-28)32-19-18-27-11-9-10-16-31(27)37(32)39/h3-20,23,30,38,40H,21-22,24-25H2,1-2H3/t30-/m1/s1
• InChIKey: GXFMIAMBUSYTMO-SSEXGKCCSA-N
• XLogP: 7.34
• TPSA: 55.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.71
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	2
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 (2R)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(2,3-diphenylbenzo[g]indol-1-yl)propan-2-ol?

The IUPAC name of (2R)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(2,3-diphenylbenzo[g]indol-1-yl)propan-2-ol (CID 98183195) is (2R)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(2,3-diphenylbenzo[g]indol-1-yl)propan-2-ol.

What is the SMILES notation for (2R)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(2,3-diphenylbenzo[g]indol-1-yl)propan-2-ol?

The canonical SMILES for (2R)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(2,3-diphenylbenzo[g]indol-1-yl)propan-2-ol is COc1ccc(CCNC[C@@H](O)Cn2c(-c3ccccc3)c(-c3ccccc3)c3ccc4ccccc4c32)cc1OC.

What is the InChIKey of (2R)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(2,3-diphenylbenzo[g]indol-1-yl)propan-2-ol?

The InChIKey is GXFMIAMBUSYTMO-SSEXGKCCSA-N. The full InChI is InChI=1S/C37H36N2O3/c1-41-33-20-17-26(23-34(33)42-2)21-22-38-24-30(40)25-39-36(29-14-7-4-8-15-29)35(28-12-5-3-6-13-28)32-19-18-27-11-9-10-16-31(27)37(32)39/h3-20,23,30,38,40H,21-22,24-25H2,1-2H3/t30-/m1/s1.

What are the key properties of (2R)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(2,3-diphenylbenzo[g]indol-1-yl)propan-2-ol?

(2R)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(2,3-diphenylbenzo[g]indol-1-yl)propan-2-ol has a molecular weight of 556.71 g/mol, XLogP of 7.34, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(2,3-diphenylbenzo[g]indol-1-yl)propan-2-ol is sourced from PubChem (CID 98183195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).