ethyl 6-[(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-2-carboxylate

C32H28FN7O2 — CID 25204352

About ethyl 6-[(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-2-carboxylate

ethyl 6-[(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-2-carboxylate (PubChem CID 25204352) has the molecular formula C32H28FN7O2 and a molecular weight of 561.62 g/mol. Its IUPAC name is ethyl 6-[(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-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[(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-2-carboxylate
• PubChem CID: 25204352
• Molecular Formula: C32H28FN7O2
• Molecular Weight: 561.62 g/mol
• Exact Mass: 561.23
• IUPAC Name: ethyl 6-[(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-2-carboxylate
• SMILES: CCOC(=O)c1cccc(C2(c3cnn(C)c3)N[C@@H](c3ncc(-c4ccc(F)cc4)[nH]3)Cc3c2[nH]c2ccccc32)n1
• InChI: InChI=1S/C32H28FN7O2/c1-3-42-31(41)25-9-6-10-28(36-25)32(20-16-35-40(2)18-20)29-23(22-7-4-5-8-24(22)37-29)15-26(39-32)30-34-17-27(38-30)19-11-13-21(33)14-12-19/h4-14,16-18,26,37,39H,3,15H2,1-2H3,(H,34,38)/t26-,32?/m1/s1
• InChIKey: SEOMUFTWAUVWQZ-PSPFREQMSA-N
• XLogP: 5.18
• TPSA: 113.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.62
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(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-2-carboxylate?

The IUPAC name of ethyl 6-[(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-2-carboxylate (CID 25204352) is ethyl 6-[(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-2-carboxylate.

What is the SMILES notation for ethyl 6-[(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-2-carboxylate?

The canonical SMILES for ethyl 6-[(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-2-carboxylate is CCOC(=O)c1cccc(C2(c3cnn(C)c3)N[C@@H](c3ncc(-c4ccc(F)cc4)[nH]3)Cc3c2[nH]c2ccccc32)n1.

What is the InChIKey of ethyl 6-[(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-2-carboxylate?

The InChIKey is SEOMUFTWAUVWQZ-PSPFREQMSA-N. The full InChI is InChI=1S/C32H28FN7O2/c1-3-42-31(41)25-9-6-10-28(36-25)32(20-16-35-40(2)18-20)29-23(22-7-4-5-8-24(22)37-29)15-26(39-32)30-34-17-27(38-30)19-11-13-21(33)14-12-19/h4-14,16-18,26,37,39H,3,15H2,1-2H3,(H,34,38)/t26-,32?/m1/s1.

What are the key properties of ethyl 6-[(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-2-carboxylate?

ethyl 6-[(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-2-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 6-[(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-2-carboxylate is sourced from PubChem (CID 25204352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).