methyl 7-(2-methylbutanoyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate;methyl 7-prop-2-enoyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate

C40H46N4O6 — CID 90898889

IUPACmethyl 7-(2-methylbutanoyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate;methyl 7-prop-2-enoyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate
SMILESC=CC(=O)N1CC(C(=O)OC)CC2c3cccc4[nH]cc(c34)CC21.CCC(C)C(=O)N1CC(C(=O)OC)CC2c3cccc4[nH]cc(c34)CC21
InChIInChI=1S/C21H26N2O3.C19H20N2O3/c1-4-12(2)20(24)23-11-14(21(25)26-3)8-16-15-6-5-7-17-19(15)13(10-22-17)9-18(16)23;1-3-17(22)21-10-12(19(23)24-2)7-14-13-5-4-6-15-18(13)11(9-20-15)8-16(14)21/h5-7,10,12,14,16,18,22H,4,8-9,11H2,1-3H3;3-6,9,12,14,16,20H,1,7-8,10H2,2H3
InChIKeyJCQNBNBHPAOJSJ-UHFFFAOYSA-N
MW678.83 g/mol
LogP5.63
Rot. Bonds5

About methyl 7-(2-methylbutanoyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate;methyl 7-prop-2-enoyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate

methyl 7-(2-methylbutanoyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate;methyl 7-prop-2-enoyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate (PubChem CID 90898889) has the molecular formula C40H46N4O6 and a molecular weight of 678.83 g/mol. Its IUPAC name is methyl 7-(2-methylbutanoyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate;methyl 7-prop-2-enoyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate.

Molecular Properties

Compound Namemethyl 7-(2-methylbutanoyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate;methyl 7-prop-2-enoyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate
PubChem CID90898889
Molecular FormulaC40H46N4O6
Molecular Weight678.83 g/mol
Exact Mass678.34
IUPAC Namemethyl 7-(2-methylbutanoyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate;methyl 7-prop-2-enoyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate
SMILESC=CC(=O)N1CC(C(=O)OC)CC2c3cccc4[nH]cc(c34)CC21.CCC(C)C(=O)N1CC(C(=O)OC)CC2c3cccc4[nH]cc(c34)CC21
InChIInChI=1S/C21H26N2O3.C19H20N2O3/c1-4-12(2)20(24)23-11-14(21(25)26-3)8-16-15-6-5-7-17-19(15)13(10-22-17)9-18(16)23;1-3-17(22)21-10-12(19(23)24-2)7-14-13-5-4-6-15-18(13)11(9-20-15)8-16(14)21/h5-7,10,12,14,16,18,22H,4,8-9,11H2,1-3H3;3-6,9,12,14,16,20H,1,7-8,10H2,2H3
InChIKeyJCQNBNBHPAOJSJ-UHFFFAOYSA-N
XLogP5.63
TPSA124.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.83
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 7-(2-methylbutanoyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate;methyl 7-prop-2-enoyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

19,20-Dihydrotabernamine
CID 44418787
methyl (1S,12R,14R,15E,18S)-12-[(1R,15R,17S,18S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-6-yl]-15-ethylidene-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate
CID 134137738
methyl (1R,12S,14R,15S,18R)-15-ethyl-12-[(1R,15R,17S,18S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-6-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate
CID 145975329
methyl (2S)-3-(1H-indol-3-yl)-2-[[2-[2-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]benzoyl]amino]propanoate
CID 11158003
6-Methyl-ergoline-8-carboxylic acid methyl ester
CID 12727280
(8beta)-6-Methylergoline-8-carboxylic acid
CID 12940526
Dihydrolysergic acid methyl ester
CID 12727275
LSD 25 tartrate
CID 159828
Methyl 6-ethylergoline-8-carboxylate
CID 169146
6-Nor-9,10-dihydrolysergic acid methyl ester
CID 161661
6-Allyl-8beta-carboxyergoline
CID 14380957
(6aR,9R)-N-((S)-1-((S)-1-((S)-2-carbamoylindolin-1-yl)-4-cyclohexyl-1-oxobutan-2-ylamino)-3-methyl-1-oxobutan-2-yl)-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 16732736

Frequently Asked Questions

What is the IUPAC name of methyl 7-(2-methylbutanoyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate;methyl 7-prop-2-enoyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate?
The IUPAC name of methyl 7-(2-methylbutanoyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate;methyl 7-prop-2-enoyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate (CID 90898889) is methyl 7-(2-methylbutanoyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate;methyl 7-prop-2-enoyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate.
What is the SMILES notation for methyl 7-(2-methylbutanoyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate;methyl 7-prop-2-enoyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate?
The canonical SMILES for methyl 7-(2-methylbutanoyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate;methyl 7-prop-2-enoyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate is C=CC(=O)N1CC(C(=O)OC)CC2c3cccc4[nH]cc(c34)CC21.CCC(C)C(=O)N1CC(C(=O)OC)CC2c3cccc4[nH]cc(c34)CC21.
What is the InChIKey of methyl 7-(2-methylbutanoyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate;methyl 7-prop-2-enoyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate?
The InChIKey is JCQNBNBHPAOJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3.C19H20N2O3/c1-4-12(2)20(24)23-11-14(21(25)26-3)8-16-15-6-5-7-17-19(15)13(10-22-17)9-18(16)23;1-3-17(22)21-10-12(19(23)24-2)7-14-13-5-4-6-15-18(13)11(9-20-15)8-16(14)21/h5-7,10,12,14,16,18,22H,4,8-9,11H2,1-3H3;3-6,9,12,14,16,20H,1,7-8,10H2,2H3.
What are the key properties of methyl 7-(2-methylbutanoyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate;methyl 7-prop-2-enoyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate?
methyl 7-(2-methylbutanoyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate;methyl 7-prop-2-enoyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate has a molecular weight of 678.83 g/mol, XLogP of 5.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(2-methylbutanoyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate;methyl 7-prop-2-enoyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate is sourced from PubChem (CID 90898889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).