[8-(bromomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone

C30H38BrN3O5Si — CID 10746552

About [8-(bromomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone

[8-(bromomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone (PubChem CID 10746552) has the molecular formula C30H38BrN3O5Si and a molecular weight of 628.64 g/mol. Its IUPAC name is [8-(bromomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone.

Molecular Properties

• Compound Name: [8-(bromomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone
• PubChem CID: 10746552
• Molecular Formula: C30H38BrN3O5Si
• Molecular Weight: 628.64 g/mol
• Exact Mass: 627.18
• IUPAC Name: [8-(bromomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone
• SMILES: COc1cc2cc(C(=O)N3CC(CBr)c4c3cc(O[Si](C)(C)C(C)(C)C)c3[nH]c(C)cc43)[nH]c2c(OC)c1OC
• InChI: InChI=1S/C30H38BrN3O5Si/c1-16-10-19-24-18(14-31)15-34(21(24)13-22(26(19)32-16)39-40(8,9)30(2,3)4)29(35)20-11-17-12-23(36-5)27(37-6)28(38-7)25(17)33-20/h10-13,18,32-33H,14-15H2,1-9H3
• InChIKey: UXQQBRATMCYWBP-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 88.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.64
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [8-(bromomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone?

The IUPAC name of [8-(bromomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone (CID 10746552) is [8-(bromomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone.

What is the SMILES notation for [8-(bromomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone?

The canonical SMILES for [8-(bromomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone is COc1cc2cc(C(=O)N3CC(CBr)c4c3cc(O[Si](C)(C)C(C)(C)C)c3[nH]c(C)cc43)[nH]c2c(OC)c1OC.

What is the InChIKey of [8-(bromomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone?

The InChIKey is UXQQBRATMCYWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38BrN3O5Si/c1-16-10-19-24-18(14-31)15-34(21(24)13-22(26(19)32-16)39-40(8,9)30(2,3)4)29(35)20-11-17-12-23(36-5)27(37-6)28(38-7)25(17)33-20/h10-13,18,32-33H,14-15H2,1-9H3.

What are the key properties of [8-(bromomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone?

[8-(bromomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone has a molecular weight of 628.64 g/mol, XLogP of 7.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [8-(bromomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone is sourced from PubChem (CID 10746552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).