methyl 2-[1-[[5-chloro-6-(cyclopropylmethoxy)-1-(2-trimethylsilylethoxymethyl)-3a,7a-dihydroindol-2-yl]methyl]-4-oxocinnolin-3-yl]acetate

C30H38ClN3O5Si — CID 159016203

IUPACmethyl 2-[1-[[5-chloro-6-(cyclopropylmethoxy)-1-(2-trimethylsilylethoxymethyl)-3a,7a-dihydroindol-2-yl]methyl]-4-oxocinnolin-3-yl]acetate
SMILESCOC(=O)Cc1nn(CC2=CC3C=C(Cl)C(OCC4CC4)=CC3N2COCC[Si](C)(C)C)c2ccccc2c1=O
InChIInChI=1S/C30H38ClN3O5Si/c1-37-29(35)15-25-30(36)23-7-5-6-8-26(23)34(32-25)17-22-13-21-14-24(31)28(39-18-20-9-10-20)16-27(21)33(22)19-38-11-12-40(2,3)4/h5-8,13-14,16,20-21,27H,9-12,15,17-19H2,1-4H3
InChIKeyWOAWDLBVUKWAKD-UHFFFAOYSA-N
MW584.19 g/mol
LogP5.06
Rot. Bonds12

About methyl 2-[1-[[5-chloro-6-(cyclopropylmethoxy)-1-(2-trimethylsilylethoxymethyl)-3a,7a-dihydroindol-2-yl]methyl]-4-oxocinnolin-3-yl]acetate

methyl 2-[1-[[5-chloro-6-(cyclopropylmethoxy)-1-(2-trimethylsilylethoxymethyl)-3a,7a-dihydroindol-2-yl]methyl]-4-oxocinnolin-3-yl]acetate (PubChem CID 159016203) has the molecular formula C30H38ClN3O5Si and a molecular weight of 584.19 g/mol. Its IUPAC name is methyl 2-[1-[[5-chloro-6-(cyclopropylmethoxy)-1-(2-trimethylsilylethoxymethyl)-3a,7a-dihydroindol-2-yl]methyl]-4-oxocinnolin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[[5-chloro-6-(cyclopropylmethoxy)-1-(2-trimethylsilylethoxymethyl)-3a,7a-dihydroindol-2-yl]methyl]-4-oxocinnolin-3-yl]acetate
PubChem CID159016203
Molecular FormulaC30H38ClN3O5Si
Molecular Weight584.19 g/mol
Exact Mass583.23
IUPAC Namemethyl 2-[1-[[5-chloro-6-(cyclopropylmethoxy)-1-(2-trimethylsilylethoxymethyl)-3a,7a-dihydroindol-2-yl]methyl]-4-oxocinnolin-3-yl]acetate
SMILESCOC(=O)Cc1nn(CC2=CC3C=C(Cl)C(OCC4CC4)=CC3N2COCC[Si](C)(C)C)c2ccccc2c1=O
InChIInChI=1S/C30H38ClN3O5Si/c1-37-29(35)15-25-30(36)23-7-5-6-8-26(23)34(32-25)17-22-13-21-14-24(31)28(39-18-20-9-10-20)16-27(21)33(22)19-38-11-12-40(2,3)4/h5-8,13-14,16,20-21,27H,9-12,15,17-19H2,1-4H3
InChIKeyWOAWDLBVUKWAKD-UHFFFAOYSA-N
XLogP5.06
TPSA82.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.19
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

Methyl 2-[4-oxo-1-(2-trimethylsilylethoxymethyl)cinnolin-3-yl]acetate
CID 147400698
Methyl 2-[4-oxo-1-(2-trimethylsilylethoxymethyl)cinnolin-3-yl]prop-2-enoate
CID 147596131
Methyl 2-[4-oxo-1-(2-trimethylsilylethoxymethyl)cinnolin-3-yl]propanoate
CID 151883037
Methyl 2-[4-oxo-1-(2-trimethylsilylethoxymethyl)cinnolin-3-yl]butanoate
CID 158723479
Methyl 2-[1-[[5-chloro-6-(cyclopropylmethoxy)-1-[2-(trimethyl-lambda4-sulfanyl)ethoxymethyl]-3a,7a-dihydroindol-2-yl]methyl]-4-oxocinnolin-3-yl]acetate
CID 166786654

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[[5-chloro-6-(cyclopropylmethoxy)-1-(2-trimethylsilylethoxymethyl)-3a,7a-dihydroindol-2-yl]methyl]-4-oxocinnolin-3-yl]acetate?
The IUPAC name of methyl 2-[1-[[5-chloro-6-(cyclopropylmethoxy)-1-(2-trimethylsilylethoxymethyl)-3a,7a-dihydroindol-2-yl]methyl]-4-oxocinnolin-3-yl]acetate (CID 159016203) is methyl 2-[1-[[5-chloro-6-(cyclopropylmethoxy)-1-(2-trimethylsilylethoxymethyl)-3a,7a-dihydroindol-2-yl]methyl]-4-oxocinnolin-3-yl]acetate.
What is the SMILES notation for methyl 2-[1-[[5-chloro-6-(cyclopropylmethoxy)-1-(2-trimethylsilylethoxymethyl)-3a,7a-dihydroindol-2-yl]methyl]-4-oxocinnolin-3-yl]acetate?
The canonical SMILES for methyl 2-[1-[[5-chloro-6-(cyclopropylmethoxy)-1-(2-trimethylsilylethoxymethyl)-3a,7a-dihydroindol-2-yl]methyl]-4-oxocinnolin-3-yl]acetate is COC(=O)Cc1nn(CC2=CC3C=C(Cl)C(OCC4CC4)=CC3N2COCC[Si](C)(C)C)c2ccccc2c1=O.
What is the InChIKey of methyl 2-[1-[[5-chloro-6-(cyclopropylmethoxy)-1-(2-trimethylsilylethoxymethyl)-3a,7a-dihydroindol-2-yl]methyl]-4-oxocinnolin-3-yl]acetate?
The InChIKey is WOAWDLBVUKWAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38ClN3O5Si/c1-37-29(35)15-25-30(36)23-7-5-6-8-26(23)34(32-25)17-22-13-21-14-24(31)28(39-18-20-9-10-20)16-27(21)33(22)19-38-11-12-40(2,3)4/h5-8,13-14,16,20-21,27H,9-12,15,17-19H2,1-4H3.
What are the key properties of methyl 2-[1-[[5-chloro-6-(cyclopropylmethoxy)-1-(2-trimethylsilylethoxymethyl)-3a,7a-dihydroindol-2-yl]methyl]-4-oxocinnolin-3-yl]acetate?
methyl 2-[1-[[5-chloro-6-(cyclopropylmethoxy)-1-(2-trimethylsilylethoxymethyl)-3a,7a-dihydroindol-2-yl]methyl]-4-oxocinnolin-3-yl]acetate has a molecular weight of 584.19 g/mol, XLogP of 5.06, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[[5-chloro-6-(cyclopropylmethoxy)-1-(2-trimethylsilylethoxymethyl)-3a,7a-dihydroindol-2-yl]methyl]-4-oxocinnolin-3-yl]acetate is sourced from PubChem (CID 159016203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).