[1-benzhydryl-3-(2-bromoethyl)-5-chloroindol-2-yl]methoxy-tert-butyl-dimethylsilane

C30H35BrClNOSi — CID 70160579

IUPAC[1-benzhydryl-3-(2-bromoethyl)-5-chloroindol-2-yl]methoxy-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OCc1c(CCBr)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H35BrClNOSi/c1-30(2,3)35(4,5)34-21-28-25(18-19-31)26-20-24(32)16-17-27(26)33(28)29(22-12-8-6-9-13-22)23-14-10-7-11-15-23/h6-17,20,29H,18-19,21H2,1-5H3
InChIKeyWEQOGIKOEOBHFU-UHFFFAOYSA-N
MW569.06 g/mol
LogP9.39
Rot. Bonds8

About [1-benzhydryl-3-(2-bromoethyl)-5-chloroindol-2-yl]methoxy-tert-butyl-dimethylsilane

[1-benzhydryl-3-(2-bromoethyl)-5-chloroindol-2-yl]methoxy-tert-butyl-dimethylsilane (PubChem CID 70160579) has the molecular formula C30H35BrClNOSi and a molecular weight of 569.06 g/mol. Its IUPAC name is [1-benzhydryl-3-(2-bromoethyl)-5-chloroindol-2-yl]methoxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[1-benzhydryl-3-(2-bromoethyl)-5-chloroindol-2-yl]methoxy-tert-butyl-dimethylsilane
PubChem CID70160579
Molecular FormulaC30H35BrClNOSi
Molecular Weight569.06 g/mol
Exact Mass567.14
IUPAC Name[1-benzhydryl-3-(2-bromoethyl)-5-chloroindol-2-yl]methoxy-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OCc1c(CCBr)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H35BrClNOSi/c1-30(2,3)35(4,5)34-21-28-25(18-19-31)26-20-24(32)16-17-27(26)33(28)29(22-12-8-6-9-13-22)23-14-10-7-11-15-23/h6-17,20,29H,18-19,21H2,1-5H3
InChIKeyWEQOGIKOEOBHFU-UHFFFAOYSA-N
XLogP9.39
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.06
LogP ≤ 59.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-benzhydryl-3-(2-bromoethyl)-5-chloroindol-2-yl]methoxy-tert-butyl-dimethylsilane?
The IUPAC name of [1-benzhydryl-3-(2-bromoethyl)-5-chloroindol-2-yl]methoxy-tert-butyl-dimethylsilane (CID 70160579) is [1-benzhydryl-3-(2-bromoethyl)-5-chloroindol-2-yl]methoxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [1-benzhydryl-3-(2-bromoethyl)-5-chloroindol-2-yl]methoxy-tert-butyl-dimethylsilane?
The canonical SMILES for [1-benzhydryl-3-(2-bromoethyl)-5-chloroindol-2-yl]methoxy-tert-butyl-dimethylsilane is CC(C)(C)[Si](C)(C)OCc1c(CCBr)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1.
What is the InChIKey of [1-benzhydryl-3-(2-bromoethyl)-5-chloroindol-2-yl]methoxy-tert-butyl-dimethylsilane?
The InChIKey is WEQOGIKOEOBHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35BrClNOSi/c1-30(2,3)35(4,5)34-21-28-25(18-19-31)26-20-24(32)16-17-27(26)33(28)29(22-12-8-6-9-13-22)23-14-10-7-11-15-23/h6-17,20,29H,18-19,21H2,1-5H3.
What are the key properties of [1-benzhydryl-3-(2-bromoethyl)-5-chloroindol-2-yl]methoxy-tert-butyl-dimethylsilane?
[1-benzhydryl-3-(2-bromoethyl)-5-chloroindol-2-yl]methoxy-tert-butyl-dimethylsilane has a molecular weight of 569.06 g/mol, XLogP of 9.39, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-benzhydryl-3-(2-bromoethyl)-5-chloroindol-2-yl]methoxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 70160579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).