methyl (5aR)-4-benzoyl-7-methyl-8-oxo-5a,6,9,10-tetrahydro-5H-indolo[4,3-fg]quinoline-9-carboxylate

C24H22N2O4 — CID 10069683

IUPACmethyl (5aR)-4-benzoyl-7-methyl-8-oxo-5a,6,9,10-tetrahydro-5H-indolo[4,3-fg]quinoline-9-carboxylate
SMILESCOC(=O)C1CC2=C(C[C@H]3CN(C(=O)c4ccccc4)c4cccc2c43)N(C)C1=O
InChIInChI=1S/C24H22N2O4/c1-25-20-11-15-13-26(22(27)14-7-4-3-5-8-14)19-10-6-9-16(21(15)19)17(20)12-18(23(25)28)24(29)30-2/h3-10,15,18H,11-13H2,1-2H3/t15-,18?/m0/s1
InChIKeyMEFOVWUWUFUXRX-BUSXIPJBSA-N
MW402.45 g/mol
LogP3.20
Rot. Bonds2

About methyl (5aR)-4-benzoyl-7-methyl-8-oxo-5a,6,9,10-tetrahydro-5H-indolo[4,3-fg]quinoline-9-carboxylate

methyl (5aR)-4-benzoyl-7-methyl-8-oxo-5a,6,9,10-tetrahydro-5H-indolo[4,3-fg]quinoline-9-carboxylate (PubChem CID 10069683) has the molecular formula C24H22N2O4 and a molecular weight of 402.45 g/mol. Its IUPAC name is methyl (5aR)-4-benzoyl-7-methyl-8-oxo-5a,6,9,10-tetrahydro-5H-indolo[4,3-fg]quinoline-9-carboxylate.

Molecular Properties

Compound Namemethyl (5aR)-4-benzoyl-7-methyl-8-oxo-5a,6,9,10-tetrahydro-5H-indolo[4,3-fg]quinoline-9-carboxylate
PubChem CID10069683
Molecular FormulaC24H22N2O4
Molecular Weight402.45 g/mol
Exact Mass402.16
IUPAC Namemethyl (5aR)-4-benzoyl-7-methyl-8-oxo-5a,6,9,10-tetrahydro-5H-indolo[4,3-fg]quinoline-9-carboxylate
SMILESCOC(=O)C1CC2=C(C[C@H]3CN(C(=O)c4ccccc4)c4cccc2c43)N(C)C1=O
InChIInChI=1S/C24H22N2O4/c1-25-20-11-15-13-26(22(27)14-7-4-3-5-8-14)19-10-6-9-16(21(15)19)17(20)12-18(23(25)28)24(29)30-2/h3-10,15,18H,11-13H2,1-2H3/t15-,18?/m0/s1
InChIKeyMEFOVWUWUFUXRX-BUSXIPJBSA-N
XLogP3.20
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl (5aR)-4-benzoyl-7-methyl-8-oxo-5a,6,9,10-tetrahydro-5H-indolo[4,3-fg]quinoline-9-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (9R)-4-benzoyl-5a,6,8,9-tetrahydro-5H-indolo[4,3-fg]quinoline-9-carboxylate
CID 102582302
1-benzoyl-6-methoxy-2,2a,3,4-tetrahydrobenzo[cd]indol-5-one
CID 15712466
(4-amino-6-methoxy-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl)-phenylmethanone
CID 15712470
phenyl-[4-[[(1S)-1-phenylethyl]amino]-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]methanone
CID 67742871
[(1R,9R,11S)-9-methyl-10-oxa-3-azatetracyclo[6.4.1.04,13.09,11]trideca-4,6,8(13)-trien-3-yl]-phenylmethanone
CID 10266284
[4-hydroxy-5-(1-phenylethylamino)-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]-phenylmethanone
CID 14832039
(7-methoxy-10-oxa-3-azatetracyclo[6.4.1.04,13.09,11]trideca-4(13),5,7-trien-3-yl)-phenylmethanone
CID 14427877
4-benzoyl-1-methyl-3H-quinoxalin-2-one
CID 110669540
methyl 1-benzoyl-3-oxopiperidine-4-carboxylate
CID 112535816
dimethyl (2R,4S)-1-benzoyl-5-oxopiperidine-2,4-dicarboxylate
CID 95731671
[(4R,5R)-5-hydroxy-4-[[(1S)-1-phenylethyl]amino]-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]-phenylmethanone
CID 57316133
[(2aR,4R)-4-(dipropylamino)-6-methoxy-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]-phenylmethanone
CID 15712475

Frequently Asked Questions

What is the IUPAC name of methyl (5aR)-4-benzoyl-7-methyl-8-oxo-5a,6,9,10-tetrahydro-5H-indolo[4,3-fg]quinoline-9-carboxylate?
The IUPAC name of methyl (5aR)-4-benzoyl-7-methyl-8-oxo-5a,6,9,10-tetrahydro-5H-indolo[4,3-fg]quinoline-9-carboxylate (CID 10069683) is methyl (5aR)-4-benzoyl-7-methyl-8-oxo-5a,6,9,10-tetrahydro-5H-indolo[4,3-fg]quinoline-9-carboxylate.
What is the SMILES notation for methyl (5aR)-4-benzoyl-7-methyl-8-oxo-5a,6,9,10-tetrahydro-5H-indolo[4,3-fg]quinoline-9-carboxylate?
The canonical SMILES for methyl (5aR)-4-benzoyl-7-methyl-8-oxo-5a,6,9,10-tetrahydro-5H-indolo[4,3-fg]quinoline-9-carboxylate is COC(=O)C1CC2=C(C[C@H]3CN(C(=O)c4ccccc4)c4cccc2c43)N(C)C1=O.
What is the InChIKey of methyl (5aR)-4-benzoyl-7-methyl-8-oxo-5a,6,9,10-tetrahydro-5H-indolo[4,3-fg]quinoline-9-carboxylate?
The InChIKey is MEFOVWUWUFUXRX-BUSXIPJBSA-N. The full InChI is InChI=1S/C24H22N2O4/c1-25-20-11-15-13-26(22(27)14-7-4-3-5-8-14)19-10-6-9-16(21(15)19)17(20)12-18(23(25)28)24(29)30-2/h3-10,15,18H,11-13H2,1-2H3/t15-,18?/m0/s1.
What are the key properties of methyl (5aR)-4-benzoyl-7-methyl-8-oxo-5a,6,9,10-tetrahydro-5H-indolo[4,3-fg]quinoline-9-carboxylate?
methyl (5aR)-4-benzoyl-7-methyl-8-oxo-5a,6,9,10-tetrahydro-5H-indolo[4,3-fg]quinoline-9-carboxylate has a molecular weight of 402.45 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5aR)-4-benzoyl-7-methyl-8-oxo-5a,6,9,10-tetrahydro-5H-indolo[4,3-fg]quinoline-9-carboxylate is sourced from PubChem (CID 10069683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).