ethyl acetate;ethyl 9-methylpyrido[3,4-b]indole-3-carboxylate;ethyl 3-(9-methylpyrido[3,4-b]indol-3-yl)-3-oxopropanoate;ethyl 9H-pyrido[3,4-b]indole-3-carboxylate;iodomethane;1-(9-methylpyrido[3,4-b]indol-3-yl)butane-1,3-dione;1-(9-methylpyrido[3,4-b]indol-3-yl)ethanone;9-methyl-3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrido[3,4-b]indole

C101H98F3IN14O14 — CID 158126392

IUPACethyl acetate;ethyl 9-methylpyrido[3,4-b]indole-3-carboxylate;ethyl 3-(9-methylpyrido[3,4-b]indol-3-yl)-3-oxopropanoate;ethyl 9H-pyrido[3,4-b]indole-3-carboxylate;iodomethane;1-(9-methylpyrido[3,4-b]indol-3-yl)butane-1,3-dione;1-(9-methylpyrido[3,4-b]indol-3-yl)ethanone;9-methyl-3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrido[3,4-b]indole
SMILESCC(=O)CC(=O)c1cc2c3ccccc3n(C)c2cn1.CC(=O)c1cc2c3ccccc3n(C)c2cn1.CCOC(=O)CC(=O)c1cc2c3ccccc3n(C)c2cn1.CCOC(=O)c1cc2c(cn1)[nH]c1ccccc12.CCOC(=O)c1cc2c3ccccc3n(C)c2cn1.CCOC(C)=O.CCOC(C)=O.CI.Cn1c2ccccc2c2cc(-c3cc(C(F)(F)F)[nH]n3)ncc21
InChIInChI=1S/C17H16N2O3.C16H11F3N4.C16H14N2O2.C15H14N2O2.C14H12N2O2.C14H12N2O.2C4H8O2.CH3I/c1-3-22-17(21)9-16(20)13-8-12-11-6-4-5-7-14(11)19(2)15(12)10-18-13;1-23-13-5-3-2-4-9(13)10-6-11(20-8-14(10)23)12-7-15(22-21-12)16(17,18)19;1-10(19)7-16(20)13-8-12-11-5-3-4-6-14(11)18(2)15(12)9-17-13;1-3-19-15(18)12-8-11-10-6-4-5-7-13(10)17(2)14(11)9-16-12;1-2-18-14(17)12-7-10-9-5-3-4-6-11(9)16-13(10)8-15-12;1-9(17)12-7-11-10-5-3-4-6-13(10)16(2)14(11)8-15-12;2*1-3-6-4(2)5;1-2/h4-8,10H,3,9H2,1-2H3;2-8H,1H3,(H,21,22);3-6,8-9H,7H2,1-2H3;4-9H,3H2,1-2H3;3-8,16H,2H2,1H3;3-8H,1-2H3;2*3H2,1-2H3;1H3
InChIKeyFSFOSQKKNKCYKQ-UHFFFAOYSA-N
MW1915.88 g/mol
LogP20.80
Rot. Bonds15

About ethyl acetate;ethyl 9-methylpyrido[3,4-b]indole-3-carboxylate;ethyl 3-(9-methylpyrido[3,4-b]indol-3-yl)-3-oxopropanoate;ethyl 9H-pyrido[3,4-b]indole-3-carboxylate;iodomethane;1-(9-methylpyrido[3,4-b]indol-3-yl)butane-1,3-dione;1-(9-methylpyrido[3,4-b]indol-3-yl)ethanone;9-methyl-3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrido[3,4-b]indole

ethyl acetate;ethyl 9-methylpyrido[3,4-b]indole-3-carboxylate;ethyl 3-(9-methylpyrido[3,4-b]indol-3-yl)-3-oxopropanoate;ethyl 9H-pyrido[3,4-b]indole-3-carboxylate;iodomethane;1-(9-methylpyrido[3,4-b]indol-3-yl)butane-1,3-dione;1-(9-methylpyrido[3,4-b]indol-3-yl)ethanone;9-methyl-3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrido[3,4-b]indole (PubChem CID 158126392) has the molecular formula C101H98F3IN14O14 and a molecular weight of 1915.88 g/mol. Its IUPAC name is ethyl acetate;ethyl 9-methylpyrido[3,4-b]indole-3-carboxylate;ethyl 3-(9-methylpyrido[3,4-b]indol-3-yl)-3-oxopropanoate;ethyl 9H-pyrido[3,4-b]indole-3-carboxylate;iodomethane;1-(9-methylpyrido[3,4-b]indol-3-yl)butane-1,3-dione;1-(9-methylpyrido[3,4-b]indol-3-yl)ethanone;9-methyl-3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrido[3,4-b]indole.

Molecular Properties

Compound Nameethyl acetate;ethyl 9-methylpyrido[3,4-b]indole-3-carboxylate;ethyl 3-(9-methylpyrido[3,4-b]indol-3-yl)-3-oxopropanoate;ethyl 9H-pyrido[3,4-b]indole-3-carboxylate;iodomethane;1-(9-methylpyrido[3,4-b]indol-3-yl)butane-1,3-dione;1-(9-methylpyrido[3,4-b]indol-3-yl)ethanone;9-methyl-3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrido[3,4-b]indole
PubChem CID158126392
Molecular FormulaC101H98F3IN14O14
Molecular Weight1915.88 g/mol
Exact Mass1914.64
IUPAC Nameethyl acetate;ethyl 9-methylpyrido[3,4-b]indole-3-carboxylate;ethyl 3-(9-methylpyrido[3,4-b]indol-3-yl)-3-oxopropanoate;ethyl 9H-pyrido[3,4-b]indole-3-carboxylate;iodomethane;1-(9-methylpyrido[3,4-b]indol-3-yl)butane-1,3-dione;1-(9-methylpyrido[3,4-b]indol-3-yl)ethanone;9-methyl-3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrido[3,4-b]indole
SMILESCC(=O)CC(=O)c1cc2c3ccccc3n(C)c2cn1.CC(=O)c1cc2c3ccccc3n(C)c2cn1.CCOC(=O)CC(=O)c1cc2c3ccccc3n(C)c2cn1.CCOC(=O)c1cc2c(cn1)[nH]c1ccccc12.CCOC(=O)c1cc2c3ccccc3n(C)c2cn1.CCOC(C)=O.CCOC(C)=O.CI.Cn1c2ccccc2c2cc(-c3cc(C(F)(F)F)[nH]n3)ncc21
InChIInChI=1S/C17H16N2O3.C16H11F3N4.C16H14N2O2.C15H14N2O2.C14H12N2O2.C14H12N2O.2C4H8O2.CH3I/c1-3-22-17(21)9-16(20)13-8-12-11-6-4-5-7-14(11)19(2)15(12)10-18-13;1-23-13-5-3-2-4-9(13)10-6-11(20-8-14(10)23)12-7-15(22-21-12)16(17,18)19;1-10(19)7-16(20)13-8-12-11-5-3-4-6-14(11)18(2)15(12)9-17-13;1-3-19-15(18)12-8-11-10-6-4-5-7-13(10)17(2)14(11)9-16-12;1-2-18-14(17)12-7-10-9-5-3-4-6-11(9)16-13(10)8-15-12;1-9(17)12-7-11-10-5-3-4-6-13(10)16(2)14(11)8-15-12;2*1-3-6-4(2)5;1-2/h4-8,10H,3,9H2,1-2H3;2-8H,1H3,(H,21,22);3-6,8-9H,7H2,1-2H3;4-9H,3H2,1-2H3;3-8,16H,2H2,1H3;3-8H,1-2H3;2*3H2,1-2H3;1H3
InChIKeyFSFOSQKKNKCYKQ-UHFFFAOYSA-N
XLogP20.80
TPSA346.24 Ų
H-Bond Donors2
H-Bond Acceptors26
Rotatable Bonds15
Heavy Atoms133
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001915.88
LogP ≤ 520.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze ethyl acetate;ethyl 9-methylpyrido[3,4-b]indole-3-carboxylate;ethyl 3-(9-methylpyrido[3,4-b]indol-3-yl)-3-oxopropanoate;ethyl 9H-pyrido[3,4-b]indole-3-carboxylate;iodomethane;1-(9-methylpyrido[3,4-b]indol-3-yl)butane-1,3-dione;1-(9-methylpyrido[3,4-b]indol-3-yl)ethanone;9-methyl-3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrido[3,4-b]indole with MolForge

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Related Compounds

3-[[1-[5-(Dimethylamino)pentyl]-5-fluoroindazol-3-yl]methyl]pyridine-4-carboxylic acid;3-[[5-fluoro-1-(oxolan-2-ylmethyl)indazol-3-yl]methyl]pyridine-4-carboxylic acid;3-[(5-fluoro-1-pentylindazol-3-yl)methyl]pyridine-4-carboxylic acid;3-[[5-fluoro-1-(2-phenylethyl)indazol-3-yl]methyl]pyridine-4-carboxylic acid;3-[[5-fluoro-1-(2,2,2-trifluoroethyl)indazol-3-yl]methyl]pyridine-4-carboxylic acid;3-[(7-methyl-1-propylindazol-3-yl)methyl]pyridine-4-carboxylic acid
CID 158802724
3-[[1-(4,4-difluorocyclohexyl)-5-methylindazol-3-yl]methyl]pyridine-4-carboxylic acid;3-[[5-methyl-1-(oxan-3-yl)indazol-3-yl]methyl]pyridine-4-carboxylic acid;3-[[5-methyl-1-(oxan-4-yl)indazol-3-yl]methyl]pyridine-4-carboxylic acid;3-[[5-methyl-1-[(3R)-pyrrolidin-3-yl]indazol-3-yl]methyl]pyridine-4-carboxylic acid;3-[[1-(oxolan-3-yl)-4,5,6,7-tetrahydroindazol-3-yl]methyl]pyridine-4-carboxylic acid
CID 160064903
5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(3-ethylpentanoyl)-3-pyridinyl]-1H-indazole-3-carboxamide;N-[6-(3-ethylpentanoyl)-3-pyridinyl]-5-(5-morpholin-4-yl-3-pyridinyl)-1H-indazole-3-carboxamide;N-[6-(3-ethylpentanoyl)-3-pyridinyl]-5-(5-piperidin-1-yl-3-pyridinyl)-1H-indazole-3-carboxamide;N-[6-(3-ethylpentanoyl)-3-pyridinyl]-5-(5-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole-3-carboxamide
CID 161073606
3-[[5-fluoro-1-[2-(4-methylmorpholin-2-yl)ethyl]indazol-3-yl]methyl]pyridine-4-carboxylic acid;3-[[5-fluoro-1-(2-morpholin-4-ylethyl)indazol-3-yl]methyl]pyridine-4-carboxylic acid;3-[(5-methyl-1-propylindol-3-yl)methyl]pyridine-4-carboxylic acid;3-[[5-methyl-1-[(3S)-pyrrolidin-3-yl]indazol-3-yl]methyl]pyridine-4-carboxylic acid;3-[[5-methyl-1-(3,3,3-trifluoropropyl)indol-3-yl]methyl]pyridine-4-carboxylic acid
CID 161116090
3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-pyrazole-5-carboxylic acid;ethyl 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-pyrazole-5-carboxylate
CID 157290813
Tris(carbon dioxide);ethyl 9-[6-(3-ethyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)hexyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate;ethyl 9-[5-(3-ethyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)pentyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate;ethyl 9-[3-(3-ethyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)propyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate;1-pyridin-3-yl-9-[1-(1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)dodecyl]pyrido[3,4-b]indole
CID 157344956
sodium;bromozinc(1+);2-iodopropane;methyl 4-iodo-1H-indazole-6-carboxylate;methyl 4-iodo-1-propan-2-ylindazole-6-carboxylate;methyl 4-(5-methyl-2-pyridinyl)-1-propan-2-ylindazole-6-carboxylate;(5-methylpyrazin-2-yl)methanamine;3-(5-methylpyrazin-2-yl)-1-[4-(5-methyl-2-pyridinyl)-1-propan-2-ylindazol-6-yl]propan-1-one;5-methyl-2H-pyridin-2-ide;4-(5-methyl-2-pyridinyl)-1-propan-2-ylindazole-6-carboxylic acid;hydroxide
CID 157453359
CID 157594753
CID 157594753
methyl 3-formyl-2H-indazole-5-carboxylate;methyl 1H-indole-5-carboxylate;methyl 3-(morpholin-4-ylmethyl)-2H-indazole-5-carboxylate;3-(morpholin-4-ylmethyl)-2H-indazole-5-carbaldehyde;[3-(morpholin-4-ylmethyl)-2H-indazol-5-yl]methanol
CID 157603730
disodium;carbanide;deuterio(fluoro)methane;methane;2-morpholin-4-ylethyl 9-methylpyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9H-pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl pyrido[3,4-b]indol-9-ide-3-carboxylate
CID 158519807
7-(1,3-dimethylpyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;9-methyl-7-(5-methyl-1H-pyrazol-4-yl)-3H-pyrazolo[4,5-f]quinoline;methyl 3-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-1H-pyrrole-2-carboxylate;2-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)pyrazol-1-yl]ethanol;7-(2H-triazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine
CID 159270967
3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-N-methyl-1H-pyrazole-5-carboxamide;ethyl 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-pyrazole-5-carboxylate
CID 159296087

Frequently Asked Questions

What is the IUPAC name of ethyl acetate;ethyl 9-methylpyrido[3,4-b]indole-3-carboxylate;ethyl 3-(9-methylpyrido[3,4-b]indol-3-yl)-3-oxopropanoate;ethyl 9H-pyrido[3,4-b]indole-3-carboxylate;iodomethane;1-(9-methylpyrido[3,4-b]indol-3-yl)butane-1,3-dione;1-(9-methylpyrido[3,4-b]indol-3-yl)ethanone;9-methyl-3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrido[3,4-b]indole?
The IUPAC name of ethyl acetate;ethyl 9-methylpyrido[3,4-b]indole-3-carboxylate;ethyl 3-(9-methylpyrido[3,4-b]indol-3-yl)-3-oxopropanoate;ethyl 9H-pyrido[3,4-b]indole-3-carboxylate;iodomethane;1-(9-methylpyrido[3,4-b]indol-3-yl)butane-1,3-dione;1-(9-methylpyrido[3,4-b]indol-3-yl)ethanone;9-methyl-3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrido[3,4-b]indole (CID 158126392) is ethyl acetate;ethyl 9-methylpyrido[3,4-b]indole-3-carboxylate;ethyl 3-(9-methylpyrido[3,4-b]indol-3-yl)-3-oxopropanoate;ethyl 9H-pyrido[3,4-b]indole-3-carboxylate;iodomethane;1-(9-methylpyrido[3,4-b]indol-3-yl)butane-1,3-dione;1-(9-methylpyrido[3,4-b]indol-3-yl)ethanone;9-methyl-3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrido[3,4-b]indole.
What is the SMILES notation for ethyl acetate;ethyl 9-methylpyrido[3,4-b]indole-3-carboxylate;ethyl 3-(9-methylpyrido[3,4-b]indol-3-yl)-3-oxopropanoate;ethyl 9H-pyrido[3,4-b]indole-3-carboxylate;iodomethane;1-(9-methylpyrido[3,4-b]indol-3-yl)butane-1,3-dione;1-(9-methylpyrido[3,4-b]indol-3-yl)ethanone;9-methyl-3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrido[3,4-b]indole?
The canonical SMILES for ethyl acetate;ethyl 9-methylpyrido[3,4-b]indole-3-carboxylate;ethyl 3-(9-methylpyrido[3,4-b]indol-3-yl)-3-oxopropanoate;ethyl 9H-pyrido[3,4-b]indole-3-carboxylate;iodomethane;1-(9-methylpyrido[3,4-b]indol-3-yl)butane-1,3-dione;1-(9-methylpyrido[3,4-b]indol-3-yl)ethanone;9-methyl-3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrido[3,4-b]indole is CC(=O)CC(=O)c1cc2c3ccccc3n(C)c2cn1.CC(=O)c1cc2c3ccccc3n(C)c2cn1.CCOC(=O)CC(=O)c1cc2c3ccccc3n(C)c2cn1.CCOC(=O)c1cc2c(cn1)[nH]c1ccccc12.CCOC(=O)c1cc2c3ccccc3n(C)c2cn1.CCOC(C)=O.CCOC(C)=O.CI.Cn1c2ccccc2c2cc(-c3cc(C(F)(F)F)[nH]n3)ncc21.
What is the InChIKey of ethyl acetate;ethyl 9-methylpyrido[3,4-b]indole-3-carboxylate;ethyl 3-(9-methylpyrido[3,4-b]indol-3-yl)-3-oxopropanoate;ethyl 9H-pyrido[3,4-b]indole-3-carboxylate;iodomethane;1-(9-methylpyrido[3,4-b]indol-3-yl)butane-1,3-dione;1-(9-methylpyrido[3,4-b]indol-3-yl)ethanone;9-methyl-3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrido[3,4-b]indole?
The InChIKey is FSFOSQKKNKCYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3.C16H11F3N4.C16H14N2O2.C15H14N2O2.C14H12N2O2.C14H12N2O.2C4H8O2.CH3I/c1-3-22-17(21)9-16(20)13-8-12-11-6-4-5-7-14(11)19(2)15(12)10-18-13;1-23-13-5-3-2-4-9(13)10-6-11(20-8-14(10)23)12-7-15(22-21-12)16(17,18)19;1-10(19)7-16(20)13-8-12-11-5-3-4-6-14(11)18(2)15(12)9-17-13;1-3-19-15(18)12-8-11-10-6-4-5-7-13(10)17(2)14(11)9-16-12;1-2-18-14(17)12-7-10-9-5-3-4-6-11(9)16-13(10)8-15-12;1-9(17)12-7-11-10-5-3-4-6-13(10)16(2)14(11)8-15-12;2*1-3-6-4(2)5;1-2/h4-8,10H,3,9H2,1-2H3;2-8H,1H3,(H,21,22);3-6,8-9H,7H2,1-2H3;4-9H,3H2,1-2H3;3-8,16H,2H2,1H3;3-8H,1-2H3;2*3H2,1-2H3;1H3.
What are the key properties of ethyl acetate;ethyl 9-methylpyrido[3,4-b]indole-3-carboxylate;ethyl 3-(9-methylpyrido[3,4-b]indol-3-yl)-3-oxopropanoate;ethyl 9H-pyrido[3,4-b]indole-3-carboxylate;iodomethane;1-(9-methylpyrido[3,4-b]indol-3-yl)butane-1,3-dione;1-(9-methylpyrido[3,4-b]indol-3-yl)ethanone;9-methyl-3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrido[3,4-b]indole?
ethyl acetate;ethyl 9-methylpyrido[3,4-b]indole-3-carboxylate;ethyl 3-(9-methylpyrido[3,4-b]indol-3-yl)-3-oxopropanoate;ethyl 9H-pyrido[3,4-b]indole-3-carboxylate;iodomethane;1-(9-methylpyrido[3,4-b]indol-3-yl)butane-1,3-dione;1-(9-methylpyrido[3,4-b]indol-3-yl)ethanone;9-methyl-3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrido[3,4-b]indole has a molecular weight of 1915.88 g/mol, XLogP of 20.80, 15 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl acetate;ethyl 9-methylpyrido[3,4-b]indole-3-carboxylate;ethyl 3-(9-methylpyrido[3,4-b]indol-3-yl)-3-oxopropanoate;ethyl 9H-pyrido[3,4-b]indole-3-carboxylate;iodomethane;1-(9-methylpyrido[3,4-b]indol-3-yl)butane-1,3-dione;1-(9-methylpyrido[3,4-b]indol-3-yl)ethanone;9-methyl-3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrido[3,4-b]indole is sourced from PubChem (CID 158126392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).