methyl (2S,4S,6S,12bR)-4-(2-fluorophenyl)-2-[2-(1H-imidazol-5-yl)ethylamino]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate

C28H30FN5O2 — CID 28991403

IUPACmethyl (2S,4S,6S,12bR)-4-(2-fluorophenyl)-2-[2-(1H-imidazol-5-yl)ethylamino]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
SMILESCOC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2C[C@@H](NCCc3cnc[nH]3)C[C@@H](c3ccccc3F)N21
InChIInChI=1S/C28H30FN5O2/c1-36-28(35)26-14-21-19-6-3-5-9-23(19)33-27(21)25-13-18(31-11-10-17-15-30-16-32-17)12-24(34(25)26)20-7-2-4-8-22(20)29/h2-9,15-16,18,24-26,31,33H,10-14H2,1H3,(H,30,32)/t18-,24-,25+,26-/m0/s1
InChIKeyKVICJBLFDNXICL-JPTIVFSVSA-N
MW487.58 g/mol
LogP4.21
Rot. Bonds6

About methyl (2S,4S,6S,12bR)-4-(2-fluorophenyl)-2-[2-(1H-imidazol-5-yl)ethylamino]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate

methyl (2S,4S,6S,12bR)-4-(2-fluorophenyl)-2-[2-(1H-imidazol-5-yl)ethylamino]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate (PubChem CID 28991403) has the molecular formula C28H30FN5O2 and a molecular weight of 487.58 g/mol. Its IUPAC name is methyl (2S,4S,6S,12bR)-4-(2-fluorophenyl)-2-[2-(1H-imidazol-5-yl)ethylamino]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S,6S,12bR)-4-(2-fluorophenyl)-2-[2-(1H-imidazol-5-yl)ethylamino]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
PubChem CID28991403
Molecular FormulaC28H30FN5O2
Molecular Weight487.58 g/mol
Exact Mass487.24
IUPAC Namemethyl (2S,4S,6S,12bR)-4-(2-fluorophenyl)-2-[2-(1H-imidazol-5-yl)ethylamino]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
SMILESCOC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2C[C@@H](NCCc3cnc[nH]3)C[C@@H](c3ccccc3F)N21
InChIInChI=1S/C28H30FN5O2/c1-36-28(35)26-14-21-19-6-3-5-9-23(19)33-27(21)25-13-18(31-11-10-17-15-30-16-32-17)12-24(34(25)26)20-7-2-4-8-22(20)29/h2-9,15-16,18,24-26,31,33H,10-14H2,1H3,(H,30,32)/t18-,24-,25+,26-/m0/s1
InChIKeyKVICJBLFDNXICL-JPTIVFSVSA-N
XLogP4.21
TPSA86.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2S,4S,6S,12bR)-4-(2-fluorophenyl)-2-[2-(1H-imidazol-5-yl)ethylamino]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S,6S,12bR)-4-(2-fluorophenyl)-2-[2-(1H-imidazol-5-yl)ethylamino]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate?
The IUPAC name of methyl (2S,4S,6S,12bR)-4-(2-fluorophenyl)-2-[2-(1H-imidazol-5-yl)ethylamino]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate (CID 28991403) is methyl (2S,4S,6S,12bR)-4-(2-fluorophenyl)-2-[2-(1H-imidazol-5-yl)ethylamino]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate.
What is the SMILES notation for methyl (2S,4S,6S,12bR)-4-(2-fluorophenyl)-2-[2-(1H-imidazol-5-yl)ethylamino]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate?
The canonical SMILES for methyl (2S,4S,6S,12bR)-4-(2-fluorophenyl)-2-[2-(1H-imidazol-5-yl)ethylamino]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate is COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2C[C@@H](NCCc3cnc[nH]3)C[C@@H](c3ccccc3F)N21.
What is the InChIKey of methyl (2S,4S,6S,12bR)-4-(2-fluorophenyl)-2-[2-(1H-imidazol-5-yl)ethylamino]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate?
The InChIKey is KVICJBLFDNXICL-JPTIVFSVSA-N. The full InChI is InChI=1S/C28H30FN5O2/c1-36-28(35)26-14-21-19-6-3-5-9-23(19)33-27(21)25-13-18(31-11-10-17-15-30-16-32-17)12-24(34(25)26)20-7-2-4-8-22(20)29/h2-9,15-16,18,24-26,31,33H,10-14H2,1H3,(H,30,32)/t18-,24-,25+,26-/m0/s1.
What are the key properties of methyl (2S,4S,6S,12bR)-4-(2-fluorophenyl)-2-[2-(1H-imidazol-5-yl)ethylamino]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate?
methyl (2S,4S,6S,12bR)-4-(2-fluorophenyl)-2-[2-(1H-imidazol-5-yl)ethylamino]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate has a molecular weight of 487.58 g/mol, XLogP of 4.21, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S,6S,12bR)-4-(2-fluorophenyl)-2-[2-(1H-imidazol-5-yl)ethylamino]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate is sourced from PubChem (CID 28991403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).