methyl (2R,4S,6S,12bR)-4-(2-fluorophenyl)-2-[(1-methylpyrrol-2-yl)methylamino]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate

C29H31FN4O2 — CID 25389801

IUPACmethyl (2R,4S,6S,12bR)-4-(2-fluorophenyl)-2-[(1-methylpyrrol-2-yl)methylamino]-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](NCc3cccn3C)C[C@@H](c3ccccc3F)N21
InChIInChI=1S/C29H31FN4O2/c1-33-13-7-8-19(33)17-31-18-14-25(21-10-3-5-11-23(21)30)34-26(15-18)28-22(16-27(34)29(35)36-2)20-9-4-6-12-24(20)32-28/h3-13,18,25-27,31-32H,14-17H2,1-2H3/t18-,25+,26-,27+/m1/s1
InChIKeyWFIXVXMGDAWHAK-ODOWTIOMSA-N
MW486.59 g/mol
LogP4.78
Rot. Bonds5

About methyl (2R,4S,6S,12bR)-4-(2-fluorophenyl)-2-[(1-methylpyrrol-2-yl)methylamino]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate

methyl (2R,4S,6S,12bR)-4-(2-fluorophenyl)-2-[(1-methylpyrrol-2-yl)methylamino]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate (PubChem CID 25389801) has the molecular formula C29H31FN4O2 and a molecular weight of 486.59 g/mol. Its IUPAC name is methyl (2R,4S,6S,12bR)-4-(2-fluorophenyl)-2-[(1-methylpyrrol-2-yl)methylamino]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4S,6S,12bR)-4-(2-fluorophenyl)-2-[(1-methylpyrrol-2-yl)methylamino]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
PubChem CID25389801
Molecular FormulaC29H31FN4O2
Molecular Weight486.59 g/mol
Exact Mass486.24
IUPAC Namemethyl (2R,4S,6S,12bR)-4-(2-fluorophenyl)-2-[(1-methylpyrrol-2-yl)methylamino]-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](NCc3cccn3C)C[C@@H](c3ccccc3F)N21
InChIInChI=1S/C29H31FN4O2/c1-33-13-7-8-19(33)17-31-18-14-25(21-10-3-5-11-23(21)30)34-26(15-18)28-22(16-27(34)29(35)36-2)20-9-4-6-12-24(20)32-28/h3-13,18,25-27,31-32H,14-17H2,1-2H3/t18-,25+,26-,27+/m1/s1
InChIKeyWFIXVXMGDAWHAK-ODOWTIOMSA-N
XLogP4.78
TPSA62.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.59
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2R,4S,6S,12bR)-4-(2-fluorophenyl)-2-[(1-methylpyrrol-2-yl)methylamino]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate with MolForge

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Related Compounds

methyl (2S,4S,6S,12bR)-4-(2-fluorophenyl)-2-(2-methoxyethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
CID 25389654
methyl 4-(2-fluorophenyl)-2-(2,2,2-trifluoroethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
CID 74451138
methyl (2R,4S,6S,12bR)-4-(4-fluorophenyl)-2-(2-hydroxyethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
CID 25389956
methyl (2S,4S,6S,12bR)-4-(4-fluorophenyl)-2-(thiophen-2-ylmethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
CID 28991371
methyl 4-(3,4-difluorophenyl)-2-(pyridin-3-ylmethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
CID 75061432
methyl (2R,4S,6S,12bR)-4-phenyl-2-(pyridin-3-ylmethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
CID 28991343
methyl (2R,4S,6S,12bR)-4-phenyl-2-(thiophen-2-ylmethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
CID 25389838
methyl (2S,4S,6S,12bR)-2-(2-acetamidoethylamino)-4-(4-chloro-3-fluorophenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
CID 28991359
methyl (2S,4S,6S,12bR)-2-(2-hydroxyethylamino)-4-(4-propan-2-ylphenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
CID 40780343
methyl 2-(2-acetamidoethylamino)-4-(4-methylphenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
CID 74451133
methyl (2S,4S,6S,12bR)-2-(2-methoxyethylamino)-4-(3-methoxyphenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
CID 25389984
methyl (2R,4S,6S,12bR)-4-(4-chloro-3-fluorophenyl)-2-(cyclopropylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
CID 25389928

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S,6S,12bR)-4-(2-fluorophenyl)-2-[(1-methylpyrrol-2-yl)methylamino]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate?
The IUPAC name of methyl (2R,4S,6S,12bR)-4-(2-fluorophenyl)-2-[(1-methylpyrrol-2-yl)methylamino]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate (CID 25389801) is methyl (2R,4S,6S,12bR)-4-(2-fluorophenyl)-2-[(1-methylpyrrol-2-yl)methylamino]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate.
What is the SMILES notation for methyl (2R,4S,6S,12bR)-4-(2-fluorophenyl)-2-[(1-methylpyrrol-2-yl)methylamino]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate?
The canonical SMILES for methyl (2R,4S,6S,12bR)-4-(2-fluorophenyl)-2-[(1-methylpyrrol-2-yl)methylamino]-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](NCc3cccn3C)C[C@@H](c3ccccc3F)N21.
What is the InChIKey of methyl (2R,4S,6S,12bR)-4-(2-fluorophenyl)-2-[(1-methylpyrrol-2-yl)methylamino]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate?
The InChIKey is WFIXVXMGDAWHAK-ODOWTIOMSA-N. The full InChI is InChI=1S/C29H31FN4O2/c1-33-13-7-8-19(33)17-31-18-14-25(21-10-3-5-11-23(21)30)34-26(15-18)28-22(16-27(34)29(35)36-2)20-9-4-6-12-24(20)32-28/h3-13,18,25-27,31-32H,14-17H2,1-2H3/t18-,25+,26-,27+/m1/s1.
What are the key properties of methyl (2R,4S,6S,12bR)-4-(2-fluorophenyl)-2-[(1-methylpyrrol-2-yl)methylamino]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate?
methyl (2R,4S,6S,12bR)-4-(2-fluorophenyl)-2-[(1-methylpyrrol-2-yl)methylamino]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate has a molecular weight of 486.59 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S,6S,12bR)-4-(2-fluorophenyl)-2-[(1-methylpyrrol-2-yl)methylamino]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate is sourced from PubChem (CID 25389801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).