methyl (6aR,9S)-5-ethenyl-9-propyl-6,6a,7,8,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate

C21H26N2O2 — CID 56998752

IUPACmethyl (6aR,9S)-5-ethenyl-9-propyl-6,6a,7,8,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate
SMILESC=Cc1[nH]c2cccc3c2c1C[C@H]1NC[C@@](CCC)(C(=O)OC)CC31
InChIInChI=1S/C21H26N2O2/c1-4-9-21(20(24)25-3)11-15-13-7-6-8-17-19(13)14(16(5-2)23-17)10-18(15)22-12-21/h5-8,15,18,22-23H,2,4,9-12H2,1,3H3/t15?,18-,21+/m1/s1
InChIKeyPXMADJIEGPSDTA-BAMDKVGYSA-N
MW338.45 g/mol
LogP3.77
Rot. Bonds4

About methyl (6aR,9S)-5-ethenyl-9-propyl-6,6a,7,8,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate

methyl (6aR,9S)-5-ethenyl-9-propyl-6,6a,7,8,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate (PubChem CID 56998752) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is methyl (6aR,9S)-5-ethenyl-9-propyl-6,6a,7,8,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate.

Molecular Properties

Compound Namemethyl (6aR,9S)-5-ethenyl-9-propyl-6,6a,7,8,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate
PubChem CID56998752
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Namemethyl (6aR,9S)-5-ethenyl-9-propyl-6,6a,7,8,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate
SMILESC=Cc1[nH]c2cccc3c2c1C[C@H]1NC[C@@](CCC)(C(=O)OC)CC31
InChIInChI=1S/C21H26N2O2/c1-4-9-21(20(24)25-3)11-15-13-7-6-8-17-19(13)14(16(5-2)23-17)10-18(15)22-12-21/h5-8,15,18,22-23H,2,4,9-12H2,1,3H3/t15?,18-,21+/m1/s1
InChIKeyPXMADJIEGPSDTA-BAMDKVGYSA-N
XLogP3.77
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze methyl (6aR,9S)-5-ethenyl-9-propyl-6,6a,7,8,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(6aR,10aR)-5-ethenyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline
CID 57138620
(6aR,10aR)-9-butyl-6,6a,7,8,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 67875584
(6aR,10aR)-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline-5-carbaldehyde
CID 88506814
(6aR,10aR)-5-ethenyl-9-(methylsulfanylmethyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
CID 57132459
(6aR)-5-propoxy-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline
CID 54164503
methyl (6aR,9S)-5-methyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate
CID 57142187
(6aR)-5-ethoxy-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline
CID 67571263
methyl (6aR,9S)-7-ethyl-5-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate
CID 57121188
methyl (6aR,9R,10aR)-5-(hydroxymethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate
CID 67885467
dimethyl 2-(2-ethenylphenyl)cyclopropane-1,1-dicarboxylate
CID 135073558
ethyl (6aR,9R,10aR)-9-(methoxymethyl)-7-methyl-4,6,6a,8,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate
CID 70584794
N-[(6aR,9S,10aR)-5-chloro-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-9-yl]-2,2-dimethylpropanamide
CID 10337651

Frequently Asked Questions

What is the IUPAC name of methyl (6aR,9S)-5-ethenyl-9-propyl-6,6a,7,8,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate?
The IUPAC name of methyl (6aR,9S)-5-ethenyl-9-propyl-6,6a,7,8,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate (CID 56998752) is methyl (6aR,9S)-5-ethenyl-9-propyl-6,6a,7,8,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate.
What is the SMILES notation for methyl (6aR,9S)-5-ethenyl-9-propyl-6,6a,7,8,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate?
The canonical SMILES for methyl (6aR,9S)-5-ethenyl-9-propyl-6,6a,7,8,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate is C=Cc1[nH]c2cccc3c2c1C[C@H]1NC[C@@](CCC)(C(=O)OC)CC31.
What is the InChIKey of methyl (6aR,9S)-5-ethenyl-9-propyl-6,6a,7,8,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate?
The InChIKey is PXMADJIEGPSDTA-BAMDKVGYSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-4-9-21(20(24)25-3)11-15-13-7-6-8-17-19(13)14(16(5-2)23-17)10-18(15)22-12-21/h5-8,15,18,22-23H,2,4,9-12H2,1,3H3/t15?,18-,21+/m1/s1.
What are the key properties of methyl (6aR,9S)-5-ethenyl-9-propyl-6,6a,7,8,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate?
methyl (6aR,9S)-5-ethenyl-9-propyl-6,6a,7,8,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate has a molecular weight of 338.45 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6aR,9S)-5-ethenyl-9-propyl-6,6a,7,8,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate is sourced from PubChem (CID 56998752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).