4-bromo-1-[5-[tert-butyl(dimethyl)silyl]oxypentyl]-6-iodoindole-2,3-dione

C19H27BrINO3Si — CID 18518630

IUPAC4-bromo-1-[5-[tert-butyl(dimethyl)silyl]oxypentyl]-6-iodoindole-2,3-dione
SMILESCC(C)(C)[Si](C)(C)OCCCCCN1C(=O)C(=O)c2c(Br)cc(I)cc21
InChIInChI=1S/C19H27BrINO3Si/c1-19(2,3)26(4,5)25-10-8-6-7-9-22-15-12-13(21)11-14(20)16(15)17(23)18(22)24/h11-12H,6-10H2,1-5H3
InChIKeyUGHMLYRUQATAGZ-UHFFFAOYSA-N
MW552.32 g/mol
LogP5.78
Rot. Bonds7

About 4-bromo-1-[5-[tert-butyl(dimethyl)silyl]oxypentyl]-6-iodoindole-2,3-dione

4-bromo-1-[5-[tert-butyl(dimethyl)silyl]oxypentyl]-6-iodoindole-2,3-dione (PubChem CID 18518630) has the molecular formula C19H27BrINO3Si and a molecular weight of 552.32 g/mol. Its IUPAC name is 4-bromo-1-[5-[tert-butyl(dimethyl)silyl]oxypentyl]-6-iodoindole-2,3-dione.

Molecular Properties

Compound Name4-bromo-1-[5-[tert-butyl(dimethyl)silyl]oxypentyl]-6-iodoindole-2,3-dione
PubChem CID18518630
Molecular FormulaC19H27BrINO3Si
Molecular Weight552.32 g/mol
Exact Mass551.00
IUPAC Name4-bromo-1-[5-[tert-butyl(dimethyl)silyl]oxypentyl]-6-iodoindole-2,3-dione
SMILESCC(C)(C)[Si](C)(C)OCCCCCN1C(=O)C(=O)c2c(Br)cc(I)cc21
InChIInChI=1S/C19H27BrINO3Si/c1-19(2,3)26(4,5)25-10-8-6-7-9-22-15-12-13(21)11-14(20)16(15)17(23)18(22)24/h11-12H,6-10H2,1-5H3
InChIKeyUGHMLYRUQATAGZ-UHFFFAOYSA-N
XLogP5.78
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.32
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[5-[tert-butyl(dimethyl)silyl]oxypentyl]-6-iodoindole-2,3-dione?
The IUPAC name of 4-bromo-1-[5-[tert-butyl(dimethyl)silyl]oxypentyl]-6-iodoindole-2,3-dione (CID 18518630) is 4-bromo-1-[5-[tert-butyl(dimethyl)silyl]oxypentyl]-6-iodoindole-2,3-dione.
What is the SMILES notation for 4-bromo-1-[5-[tert-butyl(dimethyl)silyl]oxypentyl]-6-iodoindole-2,3-dione?
The canonical SMILES for 4-bromo-1-[5-[tert-butyl(dimethyl)silyl]oxypentyl]-6-iodoindole-2,3-dione is CC(C)(C)[Si](C)(C)OCCCCCN1C(=O)C(=O)c2c(Br)cc(I)cc21.
What is the InChIKey of 4-bromo-1-[5-[tert-butyl(dimethyl)silyl]oxypentyl]-6-iodoindole-2,3-dione?
The InChIKey is UGHMLYRUQATAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BrINO3Si/c1-19(2,3)26(4,5)25-10-8-6-7-9-22-15-12-13(21)11-14(20)16(15)17(23)18(22)24/h11-12H,6-10H2,1-5H3.
What are the key properties of 4-bromo-1-[5-[tert-butyl(dimethyl)silyl]oxypentyl]-6-iodoindole-2,3-dione?
4-bromo-1-[5-[tert-butyl(dimethyl)silyl]oxypentyl]-6-iodoindole-2,3-dione has a molecular weight of 552.32 g/mol, XLogP of 5.78, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[5-[tert-butyl(dimethyl)silyl]oxypentyl]-6-iodoindole-2,3-dione is sourced from PubChem (CID 18518630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).