[(1S)-1-(chloromethyl)-9-methyl-5-propan-2-yloxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indol-2-yl]methanone

C31H36ClN3O4 — CID 178093845

About [(1S)-1-(chloromethyl)-9-methyl-5-propan-2-yloxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indol-2-yl]methanone

[(1S)-1-(chloromethyl)-9-methyl-5-propan-2-yloxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indol-2-yl]methanone (PubChem CID 178093845) has the molecular formula C31H36ClN3O4 and a molecular weight of 550.10 g/mol. Its IUPAC name is [(1S)-1-(chloromethyl)-9-methyl-5-propan-2-yloxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indol-2-yl]methanone.

Molecular Properties

• Compound Name: [(1S)-1-(chloromethyl)-9-methyl-5-propan-2-yloxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indol-2-yl]methanone
• PubChem CID: 178093845
• Molecular Formula: C31H36ClN3O4
• Molecular Weight: 550.10 g/mol
• Exact Mass: 549.24
• IUPAC Name: [(1S)-1-(chloromethyl)-9-methyl-5-propan-2-yloxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indol-2-yl]methanone
• SMILES: COc1cc2[nH]c(C(=O)N3C[C@@H](CCl)c4c3cc(OC(C)C)c3cccc(C)c43)cc2cc1OCCN(C)C
• InChI: InChI=1S/C31H36ClN3O4/c1-18(2)39-26-15-25-30(29-19(3)8-7-9-22(26)29)21(16-32)17-35(25)31(36)24-12-20-13-28(38-11-10-34(4)5)27(37-6)14-23(20)33-24/h7-9,12-15,18,21,33H,10-11,16-17H2,1-6H3/t21-/m1/s1
• InChIKey: RBNSWEXIXMGBLG-OAQYLSRUSA-N
• XLogP: 6.35
• TPSA: 67.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.10
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(1S)-1-(chloromethyl)-9-methyl-5-propan-2-yloxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indol-2-yl]methanone (CID 178093845) is [(1S)-1-(chloromethyl)-9-methyl-5-propan-2-yloxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indol-2-yl]methanone.

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

The canonical SMILES for [(1S)-1-(chloromethyl)-9-methyl-5-propan-2-yloxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indol-2-yl]methanone is COc1cc2[nH]c(C(=O)N3C[C@@H](CCl)c4c3cc(OC(C)C)c3cccc(C)c43)cc2cc1OCCN(C)C.

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

The InChIKey is RBNSWEXIXMGBLG-OAQYLSRUSA-N. The full InChI is InChI=1S/C31H36ClN3O4/c1-18(2)39-26-15-25-30(29-19(3)8-7-9-22(26)29)21(16-32)17-35(25)31(36)24-12-20-13-28(38-11-10-34(4)5)27(37-6)14-23(20)33-24/h7-9,12-15,18,21,33H,10-11,16-17H2,1-6H3/t21-/m1/s1.

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

[(1S)-1-(chloromethyl)-9-methyl-5-propan-2-yloxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indol-2-yl]methanone has a molecular weight of 550.10 g/mol, XLogP of 6.35, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-(chloromethyl)-9-methyl-5-propan-2-yloxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indol-2-yl]methanone is sourced from PubChem (CID 178093845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).