(2S,3R,12bR)-3-ethyl-2-[[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine

C29H34N4 — CID 52941857

IUPAC(2S,3R,12bR)-3-ethyl-2-[[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine
SMILESCC[C@H]1CN2CCc3c([nH]c4ccccc34)[C@H]2C[C@@H]1C[C@@H]1NCCc2c1[nH]c1ccccc21
InChIInChI=1S/C29H34N4/c1-2-18-17-33-14-12-23-21-8-4-6-10-25(21)32-29(23)27(33)16-19(18)15-26-28-22(11-13-30-26)20-7-3-5-9-24(20)31-28/h3-10,18-19,26-27,30-32H,2,11-17H2,1H3/t18-,19-,26-,27+/m0/s1
InChIKeyBYHWAEAVIGYEBJ-OVWYZSLCSA-N
MW438.62 g/mol
LogP5.87
Rot. Bonds3

About (2S,3R,12bR)-3-ethyl-2-[[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine

(2S,3R,12bR)-3-ethyl-2-[[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine (PubChem CID 52941857) has the molecular formula C29H34N4 and a molecular weight of 438.62 g/mol. Its IUPAC name is (2S,3R,12bR)-3-ethyl-2-[[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine.

Molecular Properties

Compound Name(2S,3R,12bR)-3-ethyl-2-[[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine
PubChem CID52941857
Molecular FormulaC29H34N4
Molecular Weight438.62 g/mol
Exact Mass438.28
IUPAC Name(2S,3R,12bR)-3-ethyl-2-[[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine
SMILESCC[C@H]1CN2CCc3c([nH]c4ccccc34)[C@H]2C[C@@H]1C[C@@H]1NCCc2c1[nH]c1ccccc21
InChIInChI=1S/C29H34N4/c1-2-18-17-33-14-12-23-21-8-4-6-10-25(21)32-29(23)27(33)16-19(18)15-26-28-22(11-13-30-26)20-7-3-5-9-24(20)31-28/h3-10,18-19,26-27,30-32H,2,11-17H2,1H3/t18-,19-,26-,27+/m0/s1
InChIKeyBYHWAEAVIGYEBJ-OVWYZSLCSA-N
XLogP5.87
TPSA46.85 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.62
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S,3R,12bR)-3-ethyl-2-[[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,12bR)-3-ethyl-2-[[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine?
The IUPAC name of (2S,3R,12bR)-3-ethyl-2-[[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine (CID 52941857) is (2S,3R,12bR)-3-ethyl-2-[[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine.
What is the SMILES notation for (2S,3R,12bR)-3-ethyl-2-[[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine?
The canonical SMILES for (2S,3R,12bR)-3-ethyl-2-[[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine is CC[C@H]1CN2CCc3c([nH]c4ccccc34)[C@H]2C[C@@H]1C[C@@H]1NCCc2c1[nH]c1ccccc21.
What is the InChIKey of (2S,3R,12bR)-3-ethyl-2-[[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine?
The InChIKey is BYHWAEAVIGYEBJ-OVWYZSLCSA-N. The full InChI is InChI=1S/C29H34N4/c1-2-18-17-33-14-12-23-21-8-4-6-10-25(21)32-29(23)27(33)16-19(18)15-26-28-22(11-13-30-26)20-7-3-5-9-24(20)31-28/h3-10,18-19,26-27,30-32H,2,11-17H2,1H3/t18-,19-,26-,27+/m0/s1.
What are the key properties of (2S,3R,12bR)-3-ethyl-2-[[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine?
(2S,3R,12bR)-3-ethyl-2-[[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine has a molecular weight of 438.62 g/mol, XLogP of 5.87, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,12bR)-3-ethyl-2-[[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine is sourced from PubChem (CID 52941857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).