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

C37H38N6O5Si — CID 176853204

IUPACmethyl 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
SMILESCCOc1ncc(-c2ccc(C3c4[nH]c5ccc(-c6cnc(OCC)nc6)cc5c4CC(C(=O)OC)N3C(=O)C#C[Si](C)(C)C)cc2)cn1
InChIInChI=1S/C37H38N6O5Si/c1-7-47-36-38-19-26(20-39-36)23-9-11-24(12-10-23)34-33-29(18-31(35(45)46-3)43(34)32(44)15-16-49(4,5)6)28-17-25(13-14-30(28)42-33)27-21-40-37(41-22-27)48-8-2/h9-14,17,19-22,31,34,42H,7-8,18H2,1-6H3
InChIKeyWFASFRBLKOVRDJ-UHFFFAOYSA-N
MW674.83 g/mol
LogP5.78
Rot. Bonds8

About 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

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 (PubChem CID 176853204) has the molecular formula C37H38N6O5Si and a molecular weight of 674.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID176853204
Molecular FormulaC37H38N6O5Si
Molecular Weight674.83 g/mol
Exact Mass674.27
IUPAC Namemethyl 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
SMILESCCOc1ncc(-c2ccc(C3c4[nH]c5ccc(-c6cnc(OCC)nc6)cc5c4CC(C(=O)OC)N3C(=O)C#C[Si](C)(C)C)cc2)cn1
InChIInChI=1S/C37H38N6O5Si/c1-7-47-36-38-19-26(20-39-36)23-9-11-24(12-10-23)34-33-29(18-31(35(45)46-3)43(34)32(44)15-16-49(4,5)6)28-17-25(13-14-30(28)42-33)27-21-40-37(41-22-27)48-8-2/h9-14,17,19-22,31,34,42H,7-8,18H2,1-6H3
InChIKeyWFASFRBLKOVRDJ-UHFFFAOYSA-N
XLogP5.78
TPSA132.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.83
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}

Analyze 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 with MolForge

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Related Compounds

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 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 (1R,3R)-1-(4-ethynylphenyl)-2-(3-trimethylsilylprop-2-ynoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 176853158
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 (1S,3R)-1-(4-methoxycarbonylphenyl)-2-prop-2-ynoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 139446656
methyl 2-acetyl-1-(3,4-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 3472337
methyl (1S,3R)-2-(2-chloroacetyl)-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 139446719
methyl (1S,3S)-2-(2-chloroacetyl)-1-(3,4-dichlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 50940696
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 1-(1,3-benzodioxol-5-yl)-2-[2-(dipropylamino)acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 132605506
methyl 1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-7-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 53237233

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1ncc(-c2ccc(C3c4[nH]c5ccc(-c6cnc(OCC)nc6)cc5c4CC(C(=O)OC)N3C(=O)C#C[Si](C)(C)C)cc2)cn1.
What is the InChIKey of 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?
The InChIKey is WFASFRBLKOVRDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N6O5Si/c1-7-47-36-38-19-26(20-39-36)23-9-11-24(12-10-23)34-33-29(18-31(35(45)46-3)43(34)32(44)15-16-49(4,5)6)28-17-25(13-14-30(28)42-33)27-21-40-37(41-22-27)48-8-2/h9-14,17,19-22,31,34,42H,7-8,18H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 674.83 g/mol, XLogP of 5.78, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176853204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).