methyl (1R,3R)-1-(4-ethynylphenyl)-2-(3-trimethylsilylprop-2-ynoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate

C27H26N2O3Si — CID 176853158

IUPACmethyl (1R,3R)-1-(4-ethynylphenyl)-2-(3-trimethylsilylprop-2-ynoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
SMILESC#Cc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H](C(=O)OC)N2C(=O)C#C[Si](C)(C)C)cc1
InChIInChI=1S/C27H26N2O3Si/c1-6-18-11-13-19(14-12-18)26-25-21(20-9-7-8-10-22(20)28-25)17-23(27(31)32-2)29(26)24(30)15-16-33(3,4)5/h1,7-14,23,26,28H,17H2,2-5H3/t23-,26-/m1/s1
InChIKeyYUWXRQWVLVFFIY-ZEQKJWHPSA-N
MW454.60 g/mol
LogP4.05
Rot. Bonds2

About methyl (1R,3R)-1-(4-ethynylphenyl)-2-(3-trimethylsilylprop-2-ynoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate

methyl (1R,3R)-1-(4-ethynylphenyl)-2-(3-trimethylsilylprop-2-ynoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (PubChem CID 176853158) has the molecular formula C27H26N2O3Si and a molecular weight of 454.60 g/mol. Its IUPAC name is methyl (1R,3R)-1-(4-ethynylphenyl)-2-(3-trimethylsilylprop-2-ynoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3R)-1-(4-ethynylphenyl)-2-(3-trimethylsilylprop-2-ynoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
PubChem CID176853158
Molecular FormulaC27H26N2O3Si
Molecular Weight454.60 g/mol
Exact Mass454.17
IUPAC Namemethyl (1R,3R)-1-(4-ethynylphenyl)-2-(3-trimethylsilylprop-2-ynoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
SMILESC#Cc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H](C(=O)OC)N2C(=O)C#C[Si](C)(C)C)cc1
InChIInChI=1S/C27H26N2O3Si/c1-6-18-11-13-19(14-12-18)26-25-21(20-9-7-8-10-22(20)28-25)17-23(27(31)32-2)29(26)24(30)15-16-33(3,4)5/h1,7-14,23,26,28H,17H2,2-5H3/t23-,26-/m1/s1
InChIKeyYUWXRQWVLVFFIY-ZEQKJWHPSA-N
XLogP4.05
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.60
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (1R,3R)-1-[4-(dimethylamino)phenyl]-2-(3-trimethylsilylprop-2-ynoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 176853276
methyl 1-[4-(6-propan-2-yloxy-3-pyridinyl)phenyl]-2-(3-trimethylsilylprop-2-ynoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 176853275
methyl 6-(4-methoxyphenyl)-1-[4-(4-methoxyphenyl)phenyl]-2-(3-trimethylsilylprop-2-ynoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 176853248
methyl (1S,3R)-1-(4-methoxycarbonylphenyl)-2-prop-2-ynoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 139446656
methyl 6-(2-ethoxypyrimidin-5-yl)-1-[4-(2-ethoxypyrimidin-5-yl)phenyl]-2-(3-trimethylsilylprop-2-ynoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 176853204
methyl (1S,3R)-2-(2-chloroacetyl)-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 139446719
methyl (1R,3R)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (1R,3S)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (1S,3R)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (1S,3S)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 158985801
methyl (1R,3S)-1-(4-bromophenyl)-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 71538303
methyl 2-acetyl-1-(3,4-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 3472337
methyl (1S,3S)-2-(2-chloroacetyl)-1-(3,4-dichlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 50940696
methyl (1S,3R)-2-(2-chloroacetyl)-1-[4-(dimethylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 139446472
methyl (3S)-2-formyl-1-pyridin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 89248620

Frequently Asked Questions

What is the IUPAC name of methyl (1R,3R)-1-(4-ethynylphenyl)-2-(3-trimethylsilylprop-2-ynoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl (1R,3R)-1-(4-ethynylphenyl)-2-(3-trimethylsilylprop-2-ynoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (CID 176853158) is methyl (1R,3R)-1-(4-ethynylphenyl)-2-(3-trimethylsilylprop-2-ynoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl (1R,3R)-1-(4-ethynylphenyl)-2-(3-trimethylsilylprop-2-ynoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl (1R,3R)-1-(4-ethynylphenyl)-2-(3-trimethylsilylprop-2-ynoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is C#Cc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H](C(=O)OC)N2C(=O)C#C[Si](C)(C)C)cc1.
What is the InChIKey of methyl (1R,3R)-1-(4-ethynylphenyl)-2-(3-trimethylsilylprop-2-ynoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The InChIKey is YUWXRQWVLVFFIY-ZEQKJWHPSA-N. The full InChI is InChI=1S/C27H26N2O3Si/c1-6-18-11-13-19(14-12-18)26-25-21(20-9-7-8-10-22(20)28-25)17-23(27(31)32-2)29(26)24(30)15-16-33(3,4)5/h1,7-14,23,26,28H,17H2,2-5H3/t23-,26-/m1/s1.
What are the key properties of methyl (1R,3R)-1-(4-ethynylphenyl)-2-(3-trimethylsilylprop-2-ynoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
methyl (1R,3R)-1-(4-ethynylphenyl)-2-(3-trimethylsilylprop-2-ynoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate has a molecular weight of 454.60 g/mol, XLogP of 4.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3R)-1-(4-ethynylphenyl)-2-(3-trimethylsilylprop-2-ynoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 176853158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).