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Ethyl 5-[(1R,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-3-carboxylate

C32H28FN7O2 — CID 118710527

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACethyl 5-[(1R,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc([C@]2(c3cnn(C)c3)N[C@@H](c3ncc(-c4ccc(F)cc4)[nH]3)Cc3c2[nH]c2ccccc32)c1
InChIInChI=1S/C32H28FN7O2/c1-3-42-31(41)20-12-21(15-34-14-20)32(22-16-36-40(2)18-22)29-25(24-6-4-5-7-26(24)37-29)13-27(39-32)30-35-17-28(38-30)19-8-10-23(33)11-9-19/h4-12,14-18,27,37,39H,3,13H2,1-2H3,(H,35,38)/t27-,32-/m1/s1
InChIKeyLCZYYOYHXREMSJ-WXGMZPBLSA-N
MW561.62 g/mol
LogP5.18
Rot. Bonds6

About Ethyl 5-[(1R,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-3-carboxylate

Ethyl 5-[(1R,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-3-carboxylate (PubChem CID 118710527) has the molecular formula C32H28FN7O2 and a molecular weight of 561.62 g/mol. Its IUPAC name is ethyl 5-[(1R,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound NameEthyl 5-[(1R,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-3-carboxylate
PubChem CID118710527
Molecular FormulaC32H28FN7O2
Molecular Weight561.62 g/mol
Exact Mass561.23
IUPAC Nameethyl 5-[(1R,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc([C@]2(c3cnn(C)c3)N[C@@H](c3ncc(-c4ccc(F)cc4)[nH]3)Cc3c2[nH]c2ccccc32)c1
InChIInChI=1S/C32H28FN7O2/c1-3-42-31(41)20-12-21(15-34-14-20)32(22-16-36-40(2)18-22)29-25(24-6-4-5-7-26(24)37-29)13-27(39-32)30-35-17-28(38-30)19-8-10-23(33)11-9-19/h4-12,14-18,27,37,39H,3,13H2,1-2H3,(H,35,38)/t27-,32-/m1/s1
InChIKeyLCZYYOYHXREMSJ-WXGMZPBLSA-N
XLogP5.18
TPSA113.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.62
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze Ethyl 5-[(1R,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of Ethyl 5-[(1R,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-3-carboxylate?
The IUPAC name of Ethyl 5-[(1R,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-3-carboxylate (CID 118710527) is ethyl 5-[(1R,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for Ethyl 5-[(1R,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-3-carboxylate?
The canonical SMILES for Ethyl 5-[(1R,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-3-carboxylate is CCOC(=O)c1cncc([C@]2(c3cnn(C)c3)N[C@@H](c3ncc(-c4ccc(F)cc4)[nH]3)Cc3c2[nH]c2ccccc32)c1.
What is the InChIKey of Ethyl 5-[(1R,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-3-carboxylate?
The InChIKey is LCZYYOYHXREMSJ-WXGMZPBLSA-N. The full InChI is InChI=1S/C32H28FN7O2/c1-3-42-31(41)20-12-21(15-34-14-20)32(22-16-36-40(2)18-22)29-25(24-6-4-5-7-26(24)37-29)13-27(39-32)30-35-17-28(38-30)19-8-10-23(33)11-9-19/h4-12,14-18,27,37,39H,3,13H2,1-2H3,(H,35,38)/t27-,32-/m1/s1.
What are the key properties of Ethyl 5-[(1R,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-3-carboxylate?
Ethyl 5-[(1R,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-3-carboxylate has a molecular weight of 561.62 g/mol, XLogP of 5.18, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 5-[(1R,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 118710527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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