tert-butyl N-(6,7-dichloro-3-iodo-1H-indol-4-yl)-N-(2-trimethylsilylethoxymethyl)carbamate

C19H27Cl2IN2O3Si — CID 170550397

IUPACtert-butyl N-(6,7-dichloro-3-iodo-1H-indol-4-yl)-N-(2-trimethylsilylethoxymethyl)carbamate
SMILESCC(C)(C)OC(=O)N(COCC[Si](C)(C)C)c1cc(Cl)c(Cl)c2[nH]cc(I)c12
InChIInChI=1S/C19H27Cl2IN2O3Si/c1-19(2,3)27-18(25)24(11-26-7-8-28(4,5)6)14-9-12(20)16(21)17-15(14)13(22)10-23-17/h9-10,23H,7-8,11H2,1-6H3
InChIKeyJSPPVTLFSSXBLX-UHFFFAOYSA-N
MW557.33 g/mol
LogP7.13
Rot. Bonds6

About tert-butyl N-(6,7-dichloro-3-iodo-1H-indol-4-yl)-N-(2-trimethylsilylethoxymethyl)carbamate

tert-butyl N-(6,7-dichloro-3-iodo-1H-indol-4-yl)-N-(2-trimethylsilylethoxymethyl)carbamate (PubChem CID 170550397) has the molecular formula C19H27Cl2IN2O3Si and a molecular weight of 557.33 g/mol. Its IUPAC name is tert-butyl N-(6,7-dichloro-3-iodo-1H-indol-4-yl)-N-(2-trimethylsilylethoxymethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(6,7-dichloro-3-iodo-1H-indol-4-yl)-N-(2-trimethylsilylethoxymethyl)carbamate
PubChem CID170550397
Molecular FormulaC19H27Cl2IN2O3Si
Molecular Weight557.33 g/mol
Exact Mass556.02
IUPAC Nametert-butyl N-(6,7-dichloro-3-iodo-1H-indol-4-yl)-N-(2-trimethylsilylethoxymethyl)carbamate
SMILESCC(C)(C)OC(=O)N(COCC[Si](C)(C)C)c1cc(Cl)c(Cl)c2[nH]cc(I)c12
InChIInChI=1S/C19H27Cl2IN2O3Si/c1-19(2,3)27-18(25)24(11-26-7-8-28(4,5)6)14-9-12(20)16(21)17-15(14)13(22)10-23-17/h9-10,23H,7-8,11H2,1-6H3
InChIKeyJSPPVTLFSSXBLX-UHFFFAOYSA-N
XLogP7.13
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.33
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(5-chloro-3-methylthieno[3,2-b]pyridin-7-yl)-N-(2-trimethylsilylethoxymethyl)carbamate
CID 162390973
tert-butyl N-[6,7-dichloro-1-(4-methylphenyl)sulfonylindol-4-yl]-N-(2-trimethylsilylethoxymethyl)carbamate
CID 170550424
tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]-N-(2-trimethylsilylethoxymethyl)carbamate
CID 46192255
tert-butyl 3-cyano-3-[4-ethyl-5-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-pyridinyl]azetidine-1-carboxylate
CID 86693737
tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-2,3-dichlorobenzoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 66808714
2-[2,4,5-trichloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetic acid
CID 70863837
tert-butyl N-(3,4-dichloro-6-fluoro-9H-pyrido[2,3-b]indol-8-yl)-N-ethylcarbamate
CID 140943966
tert-butyl N-[[3-bromo-6,7-dichloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-2-yl]methyl]carbamate
CID 170427888
tert-butyl N-[(1S,5S,6S)-5-(2,3-difluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate
CID 131746111
4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl-(sulfinooxymethyl)amino]benzoic acid
CID 174860351
(1S,5S,6S)-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid
CID 140892565
tert-butyl N-[5-iodo-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]carbamate
CID 66851624

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(6,7-dichloro-3-iodo-1H-indol-4-yl)-N-(2-trimethylsilylethoxymethyl)carbamate?
The IUPAC name of tert-butyl N-(6,7-dichloro-3-iodo-1H-indol-4-yl)-N-(2-trimethylsilylethoxymethyl)carbamate (CID 170550397) is tert-butyl N-(6,7-dichloro-3-iodo-1H-indol-4-yl)-N-(2-trimethylsilylethoxymethyl)carbamate.
What is the SMILES notation for tert-butyl N-(6,7-dichloro-3-iodo-1H-indol-4-yl)-N-(2-trimethylsilylethoxymethyl)carbamate?
The canonical SMILES for tert-butyl N-(6,7-dichloro-3-iodo-1H-indol-4-yl)-N-(2-trimethylsilylethoxymethyl)carbamate is CC(C)(C)OC(=O)N(COCC[Si](C)(C)C)c1cc(Cl)c(Cl)c2[nH]cc(I)c12.
What is the InChIKey of tert-butyl N-(6,7-dichloro-3-iodo-1H-indol-4-yl)-N-(2-trimethylsilylethoxymethyl)carbamate?
The InChIKey is JSPPVTLFSSXBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27Cl2IN2O3Si/c1-19(2,3)27-18(25)24(11-26-7-8-28(4,5)6)14-9-12(20)16(21)17-15(14)13(22)10-23-17/h9-10,23H,7-8,11H2,1-6H3.
What are the key properties of tert-butyl N-(6,7-dichloro-3-iodo-1H-indol-4-yl)-N-(2-trimethylsilylethoxymethyl)carbamate?
tert-butyl N-(6,7-dichloro-3-iodo-1H-indol-4-yl)-N-(2-trimethylsilylethoxymethyl)carbamate has a molecular weight of 557.33 g/mol, XLogP of 7.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(6,7-dichloro-3-iodo-1H-indol-4-yl)-N-(2-trimethylsilylethoxymethyl)carbamate is sourced from PubChem (CID 170550397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).