[1-[4-[2,6-dichloro-1-(2-trimethylsilylethoxymethyl)indol-5-yl]phenyl]cyclopropyl]methyl acetate

C26H31Cl2NO3Si — CID 90419437

IUPAC[1-[4-[2,6-dichloro-1-(2-trimethylsilylethoxymethyl)indol-5-yl]phenyl]cyclopropyl]methyl acetate
SMILESCC(=O)OCC1(c2ccc(-c3cc4cc(Cl)n(COCC[Si](C)(C)C)c4cc3Cl)cc2)CC1
InChIInChI=1S/C26H31Cl2NO3Si/c1-18(30)32-16-26(9-10-26)21-7-5-19(6-8-21)22-13-20-14-25(28)29(24(20)15-23(22)27)17-31-11-12-33(2,3)4/h5-8,13-15H,9-12,16-17H2,1-4H3
InChIKeyGBYPFCSPGCWCRP-UHFFFAOYSA-N
MW504.53 g/mol
LogP7.52
Rot. Bonds9

About [1-[4-[2,6-dichloro-1-(2-trimethylsilylethoxymethyl)indol-5-yl]phenyl]cyclopropyl]methyl acetate

[1-[4-[2,6-dichloro-1-(2-trimethylsilylethoxymethyl)indol-5-yl]phenyl]cyclopropyl]methyl acetate (PubChem CID 90419437) has the molecular formula C26H31Cl2NO3Si and a molecular weight of 504.53 g/mol. Its IUPAC name is [1-[4-[2,6-dichloro-1-(2-trimethylsilylethoxymethyl)indol-5-yl]phenyl]cyclopropyl]methyl acetate.

Molecular Properties

Compound Name[1-[4-[2,6-dichloro-1-(2-trimethylsilylethoxymethyl)indol-5-yl]phenyl]cyclopropyl]methyl acetate
PubChem CID90419437
Molecular FormulaC26H31Cl2NO3Si
Molecular Weight504.53 g/mol
Exact Mass503.15
IUPAC Name[1-[4-[2,6-dichloro-1-(2-trimethylsilylethoxymethyl)indol-5-yl]phenyl]cyclopropyl]methyl acetate
SMILESCC(=O)OCC1(c2ccc(-c3cc4cc(Cl)n(COCC[Si](C)(C)C)c4cc3Cl)cc2)CC1
InChIInChI=1S/C26H31Cl2NO3Si/c1-18(30)32-16-26(9-10-26)21-7-5-19(6-8-21)22-13-20-14-25(28)29(24(20)15-23(22)27)17-31-11-12-33(2,3)4/h5-8,13-15H,9-12,16-17H2,1-4H3
InChIKeyGBYPFCSPGCWCRP-UHFFFAOYSA-N
XLogP7.52
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.53
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[2,6-dichloro-5-[4-[1-(methylsulfonylmethyl)cyclopropyl]phenyl]pyrrolo[3,2-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane
CID 131745144
1-[6-chloro-5-[4-(2-hydroxyphenyl)phenyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxycyclobutane-1-carboxylic acid
CID 67397282
3,5-dichloro-1-(2-trimethylsilylethoxymethyl)pyrrole-2-carboxamide
CID 86688715
[5-[6-chloro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2-methylphenyl]-ethoxyphosphinic acid
CID 154224342
[2-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]methanol
CID 140769621
1-[4-[4-[2-[[(3R,3aR,6R,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-6-chloro-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]ethanone
CID 162426127
1-[5-fluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]ethanone
CID 22477945
4-[1-[6-chloro-2-oxo-1-(2-trimethylsilylethoxymethyl)-3H-benzimidazol-4-yl]ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid
CID 67405175
methyl 5-[6-chloro-5-(1-methylindol-5-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxy-2-methylbenzoate
CID 68573088
6-chloro-5-(4-phenylphenyl)-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-amine
CID 90041803
6-(4-amino-2,6-dichlorophenoxy)-3-methyl-1-(2-trimethylsilylethoxymethyl)quinolin-2-one
CID 155637455
1-(2-trimethylsilylethoxymethyl)indazole-5-carboxylic acid
CID 156717889

Frequently Asked Questions

What is the IUPAC name of [1-[4-[2,6-dichloro-1-(2-trimethylsilylethoxymethyl)indol-5-yl]phenyl]cyclopropyl]methyl acetate?
The IUPAC name of [1-[4-[2,6-dichloro-1-(2-trimethylsilylethoxymethyl)indol-5-yl]phenyl]cyclopropyl]methyl acetate (CID 90419437) is [1-[4-[2,6-dichloro-1-(2-trimethylsilylethoxymethyl)indol-5-yl]phenyl]cyclopropyl]methyl acetate.
What is the SMILES notation for [1-[4-[2,6-dichloro-1-(2-trimethylsilylethoxymethyl)indol-5-yl]phenyl]cyclopropyl]methyl acetate?
The canonical SMILES for [1-[4-[2,6-dichloro-1-(2-trimethylsilylethoxymethyl)indol-5-yl]phenyl]cyclopropyl]methyl acetate is CC(=O)OCC1(c2ccc(-c3cc4cc(Cl)n(COCC[Si](C)(C)C)c4cc3Cl)cc2)CC1.
What is the InChIKey of [1-[4-[2,6-dichloro-1-(2-trimethylsilylethoxymethyl)indol-5-yl]phenyl]cyclopropyl]methyl acetate?
The InChIKey is GBYPFCSPGCWCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31Cl2NO3Si/c1-18(30)32-16-26(9-10-26)21-7-5-19(6-8-21)22-13-20-14-25(28)29(24(20)15-23(22)27)17-31-11-12-33(2,3)4/h5-8,13-15H,9-12,16-17H2,1-4H3.
What are the key properties of [1-[4-[2,6-dichloro-1-(2-trimethylsilylethoxymethyl)indol-5-yl]phenyl]cyclopropyl]methyl acetate?
[1-[4-[2,6-dichloro-1-(2-trimethylsilylethoxymethyl)indol-5-yl]phenyl]cyclopropyl]methyl acetate has a molecular weight of 504.53 g/mol, XLogP of 7.52, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[2,6-dichloro-1-(2-trimethylsilylethoxymethyl)indol-5-yl]phenyl]cyclopropyl]methyl acetate is sourced from PubChem (CID 90419437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).