1-[2-[[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-hydroxymethyl]-6-[2-(dimethylamino)ethoxy]-1H-indol-5-yl]ethanone

C29H32ClN3O4 — CID 134285508

About 1-[2-[[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-hydroxymethyl]-6-[2-(dimethylamino)ethoxy]-1H-indol-5-yl]ethanone

1-[2-[[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-hydroxymethyl]-6-[2-(dimethylamino)ethoxy]-1H-indol-5-yl]ethanone (PubChem CID 134285508) has the molecular formula C29H32ClN3O4 and a molecular weight of 522.05 g/mol. Its IUPAC name is 1-[2-[[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-hydroxymethyl]-6-[2-(dimethylamino)ethoxy]-1H-indol-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-[2-[[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-hydroxymethyl]-6-[2-(dimethylamino)ethoxy]-1H-indol-5-yl]ethanone
• PubChem CID: 134285508
• Molecular Formula: C29H32ClN3O4
• Molecular Weight: 522.05 g/mol
• Exact Mass: 521.21
• IUPAC Name: 1-[2-[[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-hydroxymethyl]-6-[2-(dimethylamino)ethoxy]-1H-indol-5-yl]ethanone
• SMILES: CC(=O)c1cc2cc(C(O)N3C[C@@H](CCl)c4c3cc(O)c3cccc(C)c43)[nH]c2cc1OCCN(C)C
• InChI: InChI=1S/C29H32ClN3O4/c1-16-6-5-7-20-25(35)13-24-28(27(16)20)19(14-30)15-33(24)29(36)23-11-18-10-21(17(2)34)26(12-22(18)31-23)37-9-8-32(3)4/h5-7,10-13,19,29,31,35-36H,8-9,14-15H2,1-4H3/t19-,29?/m1/s1
• InChIKey: CJVXJTAZTACNPV-COBFLCELSA-N
• XLogP: 5.31
• TPSA: 89.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.05
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-hydroxymethyl]-6-[2-(dimethylamino)ethoxy]-1H-indol-5-yl]ethanone?

The IUPAC name of 1-[2-[[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-hydroxymethyl]-6-[2-(dimethylamino)ethoxy]-1H-indol-5-yl]ethanone (CID 134285508) is 1-[2-[[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-hydroxymethyl]-6-[2-(dimethylamino)ethoxy]-1H-indol-5-yl]ethanone.

What is the SMILES notation for 1-[2-[[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-hydroxymethyl]-6-[2-(dimethylamino)ethoxy]-1H-indol-5-yl]ethanone?

The canonical SMILES for 1-[2-[[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-hydroxymethyl]-6-[2-(dimethylamino)ethoxy]-1H-indol-5-yl]ethanone is CC(=O)c1cc2cc(C(O)N3C[C@@H](CCl)c4c3cc(O)c3cccc(C)c43)[nH]c2cc1OCCN(C)C.

What is the InChIKey of 1-[2-[[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-hydroxymethyl]-6-[2-(dimethylamino)ethoxy]-1H-indol-5-yl]ethanone?

The InChIKey is CJVXJTAZTACNPV-COBFLCELSA-N. The full InChI is InChI=1S/C29H32ClN3O4/c1-16-6-5-7-20-25(35)13-24-28(27(16)20)19(14-30)15-33(24)29(36)23-11-18-10-21(17(2)34)26(12-22(18)31-23)37-9-8-32(3)4/h5-7,10-13,19,29,31,35-36H,8-9,14-15H2,1-4H3/t19-,29?/m1/s1.

What are the key properties of 1-[2-[[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-hydroxymethyl]-6-[2-(dimethylamino)ethoxy]-1H-indol-5-yl]ethanone?

1-[2-[[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-hydroxymethyl]-6-[2-(dimethylamino)ethoxy]-1H-indol-5-yl]ethanone has a molecular weight of 522.05 g/mol, XLogP of 5.31, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-hydroxymethyl]-6-[2-(dimethylamino)ethoxy]-1H-indol-5-yl]ethanone is sourced from PubChem (CID 134285508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).