methyl 1-(3-trimethylsilylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C22H26N2O2Si — CID 23113736

IUPACmethyl 1-(3-trimethylsilylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCOC(=O)N1CCc2c([nH]c3ccccc23)C1c1cccc([Si](C)(C)C)c1
InChIInChI=1S/C22H26N2O2Si/c1-26-22(25)24-13-12-18-17-10-5-6-11-19(17)23-20(18)21(24)15-8-7-9-16(14-15)27(2,3)4/h5-11,14,21,23H,12-13H2,1-4H3
InChIKeyAZKSCVLZBPAXIZ-UHFFFAOYSA-N
MW378.55 g/mol
LogP4.43
Rot. Bonds2

About methyl 1-(3-trimethylsilylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

methyl 1-(3-trimethylsilylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 23113736) has the molecular formula C22H26N2O2Si and a molecular weight of 378.55 g/mol. Its IUPAC name is methyl 1-(3-trimethylsilylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-trimethylsilylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
PubChem CID23113736
Molecular FormulaC22H26N2O2Si
Molecular Weight378.55 g/mol
Exact Mass378.18
IUPAC Namemethyl 1-(3-trimethylsilylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCOC(=O)N1CCc2c([nH]c3ccccc23)C1c1cccc([Si](C)(C)C)c1
InChIInChI=1S/C22H26N2O2Si/c1-26-22(25)24-13-12-18-17-10-5-6-11-19(17)23-20(18)21(24)15-8-7-9-16(14-15)27(2,3)4/h5-11,14,21,23H,12-13H2,1-4H3
InChIKeyAZKSCVLZBPAXIZ-UHFFFAOYSA-N
XLogP4.43
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.55
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

furan-3-yl-[(1R)-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 42094580
1-[1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
CID 541056
N-[3-[(1S)-1-(3-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxopropyl]acetamide
CID 42286089
(2-methylphenyl)-[(1S)-1-(3-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 92502304
1-[(1S)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one
CID 92730348
(2-chlorophenyl)-[(1S)-1-(3-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 92502306
[(1S)-1-(3-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenyl)methanone
CID 92730536
[(1R)-1-(3-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyridin-4-ylmethanone
CID 92730529
(4-methylphenyl)-[(1R)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 40544446
[1-(3-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2-methylpyrazol-3-yl)methanone
CID 50806661
tert-butyl N-[2-[1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]carbamate
CID 145281640
[(1R)-1-(3-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-fluorophenyl)methanone
CID 92730547

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-trimethylsilylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The IUPAC name of methyl 1-(3-trimethylsilylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 23113736) is methyl 1-(3-trimethylsilylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.
What is the SMILES notation for methyl 1-(3-trimethylsilylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The canonical SMILES for methyl 1-(3-trimethylsilylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is COC(=O)N1CCc2c([nH]c3ccccc23)C1c1cccc([Si](C)(C)C)c1.
What is the InChIKey of methyl 1-(3-trimethylsilylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The InChIKey is AZKSCVLZBPAXIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2Si/c1-26-22(25)24-13-12-18-17-10-5-6-11-19(17)23-20(18)21(24)15-8-7-9-16(14-15)27(2,3)4/h5-11,14,21,23H,12-13H2,1-4H3.
What are the key properties of methyl 1-(3-trimethylsilylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
methyl 1-(3-trimethylsilylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 378.55 g/mol, XLogP of 4.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-trimethylsilylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 23113736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).