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Methyl 6-[(3R)-7-fluoro-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]piperidine-2-carboxylate

C27H27F2N5O2 — CID 59410554

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

IUPACmethyl 6-[(3R)-7-fluoro-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]piperidine-2-carboxylate
SMILESCOC(=O)C1CCCC(C2N[C@@H](c3ncc(-c4ccc(F)cc4)[nH]3)Cc3c2[nH]c2cc(F)ccc32)N1
InChIInChI=1S/C27H27F2N5O2/c1-36-27(35)20-4-2-3-19(31-20)25-24-18(17-10-9-16(29)11-21(17)32-24)12-22(33-25)26-30-13-23(34-26)14-5-7-15(28)8-6-14/h5-11,13,19-20,22,25,31-33H,2-4,12H2,1H3,(H,30,34)/t19?,20?,22-,25?/m1/s1
InChIKeyBEUGIQNCGPMIOO-IEOCMEMSSA-N
MW491.54 g/mol
LogP4.45
Rot. Bonds4

About Methyl 6-[(3R)-7-fluoro-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]piperidine-2-carboxylate

Methyl 6-[(3R)-7-fluoro-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]piperidine-2-carboxylate (PubChem CID 59410554) has the molecular formula C27H27F2N5O2 and a molecular weight of 491.54 g/mol. Its IUPAC name is methyl 6-[(3R)-7-fluoro-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]piperidine-2-carboxylate.

Molecular Properties

Compound NameMethyl 6-[(3R)-7-fluoro-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]piperidine-2-carboxylate
PubChem CID59410554
Molecular FormulaC27H27F2N5O2
Molecular Weight491.54 g/mol
Exact Mass491.21
IUPAC Namemethyl 6-[(3R)-7-fluoro-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]piperidine-2-carboxylate
SMILESCOC(=O)C1CCCC(C2N[C@@H](c3ncc(-c4ccc(F)cc4)[nH]3)Cc3c2[nH]c2cc(F)ccc32)N1
InChIInChI=1S/C27H27F2N5O2/c1-36-27(35)20-4-2-3-19(31-20)25-24-18(17-10-9-16(29)11-21(17)32-24)12-22(33-25)26-30-13-23(34-26)14-5-7-15(28)8-6-14/h5-11,13,19-20,22,25,31-33H,2-4,12H2,1H3,(H,30,34)/t19?,20?,22-,25?/m1/s1
InChIKeyBEUGIQNCGPMIOO-IEOCMEMSSA-N
XLogP4.45
TPSA94.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 54.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of Methyl 6-[(3R)-7-fluoro-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]piperidine-2-carboxylate?
The IUPAC name of Methyl 6-[(3R)-7-fluoro-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]piperidine-2-carboxylate (CID 59410554) is methyl 6-[(3R)-7-fluoro-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]piperidine-2-carboxylate.
What is the SMILES notation for Methyl 6-[(3R)-7-fluoro-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]piperidine-2-carboxylate?
The canonical SMILES for Methyl 6-[(3R)-7-fluoro-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]piperidine-2-carboxylate is COC(=O)C1CCCC(C2N[C@@H](c3ncc(-c4ccc(F)cc4)[nH]3)Cc3c2[nH]c2cc(F)ccc32)N1.
What is the InChIKey of Methyl 6-[(3R)-7-fluoro-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]piperidine-2-carboxylate?
The InChIKey is BEUGIQNCGPMIOO-IEOCMEMSSA-N. The full InChI is InChI=1S/C27H27F2N5O2/c1-36-27(35)20-4-2-3-19(31-20)25-24-18(17-10-9-16(29)11-21(17)32-24)12-22(33-25)26-30-13-23(34-26)14-5-7-15(28)8-6-14/h5-11,13,19-20,22,25,31-33H,2-4,12H2,1H3,(H,30,34)/t19?,20?,22-,25?/m1/s1.
What are the key properties of Methyl 6-[(3R)-7-fluoro-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]piperidine-2-carboxylate?
Methyl 6-[(3R)-7-fluoro-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]piperidine-2-carboxylate has a molecular weight of 491.54 g/mol, XLogP of 4.45, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl 6-[(3R)-7-fluoro-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]piperidine-2-carboxylate is sourced from PubChem (CID 59410554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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