2-[5-bromo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-5-ethyl-7,7-dimethyl-3-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-f]benzimidazol-6-one

C32H46BrN5O3Si2 — CID 69071584

IUPAC2-[5-bromo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-5-ethyl-7,7-dimethyl-3-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-f]benzimidazol-6-one
SMILESCCN1C(=O)C(C)(C)c2cc3nc(-c4nn(COCC[Si](C)(C)C)c5ccc(Br)cc45)n(COCC[Si](C)(C)C)c3cc21
InChIInChI=1S/C32H46BrN5O3Si2/c1-10-36-27-19-28-25(18-24(27)32(2,3)31(36)39)34-30(37(28)20-40-13-15-42(4,5)6)29-23-17-22(33)11-12-26(23)38(35-29)21-41-14-16-43(7,8)9/h11-12,17-19H,10,13-16,20-21H2,1-9H3
InChIKeyJRBDQQAVYYWNLC-UHFFFAOYSA-N
MW684.83 g/mol
LogP8.08
Rot. Bonds12

About 2-[5-bromo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-5-ethyl-7,7-dimethyl-3-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-f]benzimidazol-6-one

2-[5-bromo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-5-ethyl-7,7-dimethyl-3-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-f]benzimidazol-6-one (PubChem CID 69071584) has the molecular formula C32H46BrN5O3Si2 and a molecular weight of 684.83 g/mol. Its IUPAC name is 2-[5-bromo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-5-ethyl-7,7-dimethyl-3-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-f]benzimidazol-6-one.

Molecular Properties

Compound Name2-[5-bromo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-5-ethyl-7,7-dimethyl-3-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-f]benzimidazol-6-one
PubChem CID69071584
Molecular FormulaC32H46BrN5O3Si2
Molecular Weight684.83 g/mol
Exact Mass683.23
IUPAC Name2-[5-bromo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-5-ethyl-7,7-dimethyl-3-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-f]benzimidazol-6-one
SMILESCCN1C(=O)C(C)(C)c2cc3nc(-c4nn(COCC[Si](C)(C)C)c5ccc(Br)cc45)n(COCC[Si](C)(C)C)c3cc21
InChIInChI=1S/C32H46BrN5O3Si2/c1-10-36-27-19-28-25(18-24(27)32(2,3)31(36)39)34-30(37(28)20-40-13-15-42(4,5)6)29-23-17-22(33)11-12-26(23)38(35-29)21-41-14-16-43(7,8)9/h11-12,17-19H,10,13-16,20-21H2,1-9H3
InChIKeyJRBDQQAVYYWNLC-UHFFFAOYSA-N
XLogP8.08
TPSA74.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.83
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-5-ethyl-7,7-dimethyl-3-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-f]benzimidazol-6-one?
The IUPAC name of 2-[5-bromo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-5-ethyl-7,7-dimethyl-3-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-f]benzimidazol-6-one (CID 69071584) is 2-[5-bromo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-5-ethyl-7,7-dimethyl-3-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-f]benzimidazol-6-one.
What is the SMILES notation for 2-[5-bromo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-5-ethyl-7,7-dimethyl-3-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-f]benzimidazol-6-one?
The canonical SMILES for 2-[5-bromo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-5-ethyl-7,7-dimethyl-3-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-f]benzimidazol-6-one is CCN1C(=O)C(C)(C)c2cc3nc(-c4nn(COCC[Si](C)(C)C)c5ccc(Br)cc45)n(COCC[Si](C)(C)C)c3cc21.
What is the InChIKey of 2-[5-bromo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-5-ethyl-7,7-dimethyl-3-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-f]benzimidazol-6-one?
The InChIKey is JRBDQQAVYYWNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46BrN5O3Si2/c1-10-36-27-19-28-25(18-24(27)32(2,3)31(36)39)34-30(37(28)20-40-13-15-42(4,5)6)29-23-17-22(33)11-12-26(23)38(35-29)21-41-14-16-43(7,8)9/h11-12,17-19H,10,13-16,20-21H2,1-9H3.
What are the key properties of 2-[5-bromo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-5-ethyl-7,7-dimethyl-3-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-f]benzimidazol-6-one?
2-[5-bromo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-5-ethyl-7,7-dimethyl-3-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-f]benzimidazol-6-one has a molecular weight of 684.83 g/mol, XLogP of 8.08, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-5-ethyl-7,7-dimethyl-3-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-f]benzimidazol-6-one is sourced from PubChem (CID 69071584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).