N-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-N-methylfuran-2-carboxamide

C23H25N3O4 — CID 51361007

IUPACN-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-N-methylfuran-2-carboxamide
SMILESC[C@H](O)[C@@H]1C(=O)N2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1N(C)C(=O)c1ccco1
InChIInChI=1S/C23H25N3O4/c1-13(27)20-17(25(2)22(28)19-8-5-11-30-19)12-18-21-15(9-10-26(18)23(20)29)14-6-3-4-7-16(14)24-21/h3-8,11,13,17-18,20,24,27H,9-10,12H2,1-2H3/t13-,17-,18-,20-/m0/s1
InChIKeyVYJSTDUEMULSPV-RMXWXBJUSA-N
MW407.47 g/mol
LogP2.73
Rot. Bonds3

About N-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-N-methylfuran-2-carboxamide

N-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-N-methylfuran-2-carboxamide (PubChem CID 51361007) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is N-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-N-methylfuran-2-carboxamide.

Molecular Properties

Compound NameN-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-N-methylfuran-2-carboxamide
PubChem CID51361007
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC NameN-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-N-methylfuran-2-carboxamide
SMILESC[C@H](O)[C@@H]1C(=O)N2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1N(C)C(=O)c1ccco1
InChIInChI=1S/C23H25N3O4/c1-13(27)20-17(25(2)22(28)19-8-5-11-30-19)12-18-21-15(9-10-26(18)23(20)29)14-6-3-4-7-16(14)24-21/h3-8,11,13,17-18,20,24,27H,9-10,12H2,1-2H3/t13-,17-,18-,20-/m0/s1
InChIKeyVYJSTDUEMULSPV-RMXWXBJUSA-N
XLogP2.73
TPSA89.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-N-methylfuran-2-carboxamide?
The IUPAC name of N-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-N-methylfuran-2-carboxamide (CID 51361007) is N-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-N-methylfuran-2-carboxamide.
What is the SMILES notation for N-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-N-methylfuran-2-carboxamide?
The canonical SMILES for N-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-N-methylfuran-2-carboxamide is C[C@H](O)[C@@H]1C(=O)N2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1N(C)C(=O)c1ccco1.
What is the InChIKey of N-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-N-methylfuran-2-carboxamide?
The InChIKey is VYJSTDUEMULSPV-RMXWXBJUSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-13(27)20-17(25(2)22(28)19-8-5-11-30-19)12-18-21-15(9-10-26(18)23(20)29)14-6-3-4-7-16(14)24-21/h3-8,11,13,17-18,20,24,27H,9-10,12H2,1-2H3/t13-,17-,18-,20-/m0/s1.
What are the key properties of N-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-N-methylfuran-2-carboxamide?
N-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-N-methylfuran-2-carboxamide has a molecular weight of 407.47 g/mol, XLogP of 2.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-N-methylfuran-2-carboxamide is sourced from PubChem (CID 51361007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).