ethyl 5-acetyloxy-1-[[4-chloro-3-(2-trimethylsilylethynyl)phenyl]methyl]indole-2-carboxylate

C25H26ClNO4Si — CID 22259369

IUPACethyl 5-acetyloxy-1-[[4-chloro-3-(2-trimethylsilylethynyl)phenyl]methyl]indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(OC(C)=O)ccc2n1Cc1ccc(Cl)c(C#C[Si](C)(C)C)c1
InChIInChI=1S/C25H26ClNO4Si/c1-6-30-25(29)24-15-20-14-21(31-17(2)28)8-10-23(20)27(24)16-18-7-9-22(26)19(13-18)11-12-32(3,4)5/h7-10,13-15H,6,16H2,1-5H3
InChIKeyNFTMSYGUAOVHNT-UHFFFAOYSA-N
MW468.03 g/mol
LogP5.67
Rot. Bonds5

About ethyl 5-acetyloxy-1-[[4-chloro-3-(2-trimethylsilylethynyl)phenyl]methyl]indole-2-carboxylate

ethyl 5-acetyloxy-1-[[4-chloro-3-(2-trimethylsilylethynyl)phenyl]methyl]indole-2-carboxylate (PubChem CID 22259369) has the molecular formula C25H26ClNO4Si and a molecular weight of 468.03 g/mol. Its IUPAC name is ethyl 5-acetyloxy-1-[[4-chloro-3-(2-trimethylsilylethynyl)phenyl]methyl]indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyloxy-1-[[4-chloro-3-(2-trimethylsilylethynyl)phenyl]methyl]indole-2-carboxylate
PubChem CID22259369
Molecular FormulaC25H26ClNO4Si
Molecular Weight468.03 g/mol
Exact Mass467.13
IUPAC Nameethyl 5-acetyloxy-1-[[4-chloro-3-(2-trimethylsilylethynyl)phenyl]methyl]indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(OC(C)=O)ccc2n1Cc1ccc(Cl)c(C#C[Si](C)(C)C)c1
InChIInChI=1S/C25H26ClNO4Si/c1-6-30-25(29)24-15-20-14-21(31-17(2)28)8-10-23(20)27(24)16-18-7-9-22(26)19(13-18)11-12-32(3,4)5/h7-10,13-15H,6,16H2,1-5H3
InChIKeyNFTMSYGUAOVHNT-UHFFFAOYSA-N
XLogP5.67
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.03
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-acetyloxy-1-[(3-chlorophenyl)methyl]indole-2-carboxylate
CID 22718732
ethyl 1-[(3,4-dichlorophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylate
CID 22310857
ethyl 1-[(3,4-dichlorophenyl)methyl]-5-pyrrolidin-1-ylindole-2-carboxylate
CID 22311013
ethyl 1-[(4-methylphenyl)methyl]indole-2-carboxylate
CID 155536959
ethyl 1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-5-hydroxyindole-2-carboxylate
CID 22259366
ethyl 5-methoxy-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate
CID 68699963
methyl 5-acetamido-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylate;methyl 5-amino-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylate
CID 158948846
ethyl 1-[(3-fluorophenyl)methyl]-5-iodoindole-2-carboxylate
CID 66850777
ethyl 4-bromo-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylate
CID 22311024
1-[(3,4-dichlorophenyl)methyl]-2-ethoxycarbonylindole-4-diazonium
CID 18522124
ethyl 1-[[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]methyl]indole-2-carboxylate
CID 70241933
ethyl 1-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]methyl]indole-2-carboxylate
CID 18362058

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyloxy-1-[[4-chloro-3-(2-trimethylsilylethynyl)phenyl]methyl]indole-2-carboxylate?
The IUPAC name of ethyl 5-acetyloxy-1-[[4-chloro-3-(2-trimethylsilylethynyl)phenyl]methyl]indole-2-carboxylate (CID 22259369) is ethyl 5-acetyloxy-1-[[4-chloro-3-(2-trimethylsilylethynyl)phenyl]methyl]indole-2-carboxylate.
What is the SMILES notation for ethyl 5-acetyloxy-1-[[4-chloro-3-(2-trimethylsilylethynyl)phenyl]methyl]indole-2-carboxylate?
The canonical SMILES for ethyl 5-acetyloxy-1-[[4-chloro-3-(2-trimethylsilylethynyl)phenyl]methyl]indole-2-carboxylate is CCOC(=O)c1cc2cc(OC(C)=O)ccc2n1Cc1ccc(Cl)c(C#C[Si](C)(C)C)c1.
What is the InChIKey of ethyl 5-acetyloxy-1-[[4-chloro-3-(2-trimethylsilylethynyl)phenyl]methyl]indole-2-carboxylate?
The InChIKey is NFTMSYGUAOVHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClNO4Si/c1-6-30-25(29)24-15-20-14-21(31-17(2)28)8-10-23(20)27(24)16-18-7-9-22(26)19(13-18)11-12-32(3,4)5/h7-10,13-15H,6,16H2,1-5H3.
What are the key properties of ethyl 5-acetyloxy-1-[[4-chloro-3-(2-trimethylsilylethynyl)phenyl]methyl]indole-2-carboxylate?
ethyl 5-acetyloxy-1-[[4-chloro-3-(2-trimethylsilylethynyl)phenyl]methyl]indole-2-carboxylate has a molecular weight of 468.03 g/mol, XLogP of 5.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyloxy-1-[[4-chloro-3-(2-trimethylsilylethynyl)phenyl]methyl]indole-2-carboxylate is sourced from PubChem (CID 22259369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).