[(1S)-1-(chloromethyl)-5-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-yl]methanone

C27H27ClN2O3 — CID 89440999

About [(1S)-1-(chloromethyl)-5-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-yl]methanone

[(1S)-1-(chloromethyl)-5-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-yl]methanone (PubChem CID 89440999) has the molecular formula C27H27ClN2O3 and a molecular weight of 462.98 g/mol. Its IUPAC name is [(1S)-1-(chloromethyl)-5-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-yl]methanone.

Molecular Properties

• Compound Name: [(1S)-1-(chloromethyl)-5-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-yl]methanone
• PubChem CID: 89440999
• Molecular Formula: C27H27ClN2O3
• Molecular Weight: 462.98 g/mol
• Exact Mass: 462.17
• IUPAC Name: [(1S)-1-(chloromethyl)-5-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-yl]methanone
• SMILES: Cc1cc2c(c3ccccc13)[C@H](CCl)CN2C(=O)c1cc2cc(OCCN(C)C)ccc2o1
• InChI: InChI=1S/C27H27ClN2O3/c1-17-12-23-26(22-7-5-4-6-21(17)22)19(15-28)16-30(23)27(31)25-14-18-13-20(8-9-24(18)33-25)32-11-10-29(2)3/h4-9,12-14,19H,10-11,15-16H2,1-3H3/t19-/m1/s1
• InChIKey: OJPRPOCTEUWOTJ-LJQANCHMSA-N
• XLogP: 5.82
• TPSA: 45.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.98
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(chloromethyl)-5-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-yl]methanone?

The IUPAC name of [(1S)-1-(chloromethyl)-5-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-yl]methanone (CID 89440999) is [(1S)-1-(chloromethyl)-5-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-yl]methanone.

What is the SMILES notation for [(1S)-1-(chloromethyl)-5-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-yl]methanone?

The canonical SMILES for [(1S)-1-(chloromethyl)-5-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-yl]methanone is Cc1cc2c(c3ccccc13)[C@H](CCl)CN2C(=O)c1cc2cc(OCCN(C)C)ccc2o1.

What is the InChIKey of [(1S)-1-(chloromethyl)-5-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-yl]methanone?

The InChIKey is OJPRPOCTEUWOTJ-LJQANCHMSA-N. The full InChI is InChI=1S/C27H27ClN2O3/c1-17-12-23-26(22-7-5-4-6-21(17)22)19(15-28)16-30(23)27(31)25-14-18-13-20(8-9-24(18)33-25)32-11-10-29(2)3/h4-9,12-14,19H,10-11,15-16H2,1-3H3/t19-/m1/s1.

What are the key properties of [(1S)-1-(chloromethyl)-5-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-yl]methanone?

[(1S)-1-(chloromethyl)-5-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-yl]methanone has a molecular weight of 462.98 g/mol, XLogP of 5.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-(chloromethyl)-5-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-yl]methanone is sourced from PubChem (CID 89440999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).