methyl (4S,6S,12bR)-2-oxo-4-propan-2-yl-3,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizine-6-carboxylate

C20H24N2O3 — CID 15011796

IUPACmethyl (4S,6S,12bR)-2-oxo-4-propan-2-yl-3,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizine-6-carboxylate
SMILESCOC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2CC(=O)C[C@@H](C(C)C)N21
InChIInChI=1S/C20H24N2O3/c1-11(2)16-8-12(23)9-17-19-14(10-18(22(16)17)20(24)25-3)13-6-4-5-7-15(13)21-19/h4-7,11,16-18,21H,8-10H2,1-3H3/t16-,17+,18-/m0/s1
InChIKeyWFQPVUGJDJRUFJ-KSZLIROESA-N
MW340.42 g/mol
LogP3.00
Rot. Bonds2

About methyl (4S,6S,12bR)-2-oxo-4-propan-2-yl-3,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizine-6-carboxylate

methyl (4S,6S,12bR)-2-oxo-4-propan-2-yl-3,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizine-6-carboxylate (PubChem CID 15011796) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is methyl (4S,6S,12bR)-2-oxo-4-propan-2-yl-3,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizine-6-carboxylate.

Molecular Properties

Compound Namemethyl (4S,6S,12bR)-2-oxo-4-propan-2-yl-3,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizine-6-carboxylate
PubChem CID15011796
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Namemethyl (4S,6S,12bR)-2-oxo-4-propan-2-yl-3,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizine-6-carboxylate
SMILESCOC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2CC(=O)C[C@@H](C(C)C)N21
InChIInChI=1S/C20H24N2O3/c1-11(2)16-8-12(23)9-17-19-14(10-18(22(16)17)20(24)25-3)13-6-4-5-7-15(13)21-19/h4-7,11,16-18,21H,8-10H2,1-3H3/t16-,17+,18-/m0/s1
InChIKeyWFQPVUGJDJRUFJ-KSZLIROESA-N
XLogP3.00
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (4S,6S,12bR)-2-oxo-4-propan-2-yl-3,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizine-6-carboxylate with MolForge

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Related Compounds

methyl (1S,12R,14R,19R)-19-methoxy-16-oxo-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8-tetraene-12-carboxylate
CID 146319528
methyl 1-methyl-2-oxido-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 141093610
methyl 19-methyl-16-oxo-20-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8,17-pentaene-12-carboxylate
CID 146319551
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 (1R,3S)-1-propan-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 707583
methyl (1S,3S)-2-methyl-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 101158505
methyl (1S,12S,15S,20R)-20-methyl-14-oxo-3,13,19-triazapentacyclo[11.8.0.02,10.04,9.015,19]henicosa-2(10),4,6,8-tetraene-12-carboxylate
CID 10429044
methyl (2S,4S,6S,12bS)-4-(4-chloro-3-fluorophenyl)-2-(propan-2-ylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
CID 25389770
methyl (3S)-2-(propan-2-ylcarbamoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 57395527
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 2-acetyl-1-naphthalen-1-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 3772563
methyl 2-(2-chloroacetyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 118884654

Frequently Asked Questions

What is the IUPAC name of methyl (4S,6S,12bR)-2-oxo-4-propan-2-yl-3,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizine-6-carboxylate?
The IUPAC name of methyl (4S,6S,12bR)-2-oxo-4-propan-2-yl-3,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizine-6-carboxylate (CID 15011796) is methyl (4S,6S,12bR)-2-oxo-4-propan-2-yl-3,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizine-6-carboxylate.
What is the SMILES notation for methyl (4S,6S,12bR)-2-oxo-4-propan-2-yl-3,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizine-6-carboxylate?
The canonical SMILES for methyl (4S,6S,12bR)-2-oxo-4-propan-2-yl-3,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizine-6-carboxylate is COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2CC(=O)C[C@@H](C(C)C)N21.
What is the InChIKey of methyl (4S,6S,12bR)-2-oxo-4-propan-2-yl-3,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizine-6-carboxylate?
The InChIKey is WFQPVUGJDJRUFJ-KSZLIROESA-N. The full InChI is InChI=1S/C20H24N2O3/c1-11(2)16-8-12(23)9-17-19-14(10-18(22(16)17)20(24)25-3)13-6-4-5-7-15(13)21-19/h4-7,11,16-18,21H,8-10H2,1-3H3/t16-,17+,18-/m0/s1.
What are the key properties of methyl (4S,6S,12bR)-2-oxo-4-propan-2-yl-3,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizine-6-carboxylate?
methyl (4S,6S,12bR)-2-oxo-4-propan-2-yl-3,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizine-6-carboxylate has a molecular weight of 340.42 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,6S,12bR)-2-oxo-4-propan-2-yl-3,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizine-6-carboxylate is sourced from PubChem (CID 15011796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).