acetonitrile;tert-butyl 2-acetyl-7-[(2,4-difluorophenyl)methoxy]-5-fluoroindole-1-carboxylate;tert-butyl 7-[(2,4-difluorophenyl)methoxy]-2-ethyl-5-fluoroindole-1-carboxylate;tert-butyl 7-[(2,4-difluorophenyl)methoxy]-5-fluoro-2-(hydroxymethyl)indole-1-carboxylate;1-[7-[(2,4-difluorophenyl)methoxy]-5-fluoro-1H-indol-2-yl]ethanone;methane;3-nitro-1H-pyridin-2-one

C90H85F12N7O16 — CID 159153584

IUPACacetonitrile;tert-butyl 2-acetyl-7-[(2,4-difluorophenyl)methoxy]-5-fluoroindole-1-carboxylate;tert-butyl 7-[(2,4-difluorophenyl)methoxy]-2-ethyl-5-fluoroindole-1-carboxylate;tert-butyl 7-[(2,4-difluorophenyl)methoxy]-5-fluoro-2-(hydroxymethyl)indole-1-carboxylate;1-[7-[(2,4-difluorophenyl)methoxy]-5-fluoro-1H-indol-2-yl]ethanone;methane;3-nitro-1H-pyridin-2-one
SMILESC.CC#N.CC(=O)c1cc2cc(F)cc(OCc3ccc(F)cc3F)c2[nH]1.CC(=O)c1cc2cc(F)cc(OCc3ccc(F)cc3F)c2n1C(=O)OC(C)(C)C.CC(C)(C)OC(=O)n1c(CO)cc2cc(F)cc(OCc3ccc(F)cc3F)c21.CCc1cc2cc(F)cc(OCc3ccc(F)cc3F)c2n1C(=O)OC(C)(C)C.O=c1[nH]cccc1[N+](=O)[O-]
InChIInChI=1S/C22H20F3NO4.C22H22F3NO3.C21H20F3NO4.C17H12F3NO2.C5H4N2O3.C2H3N.CH4/c1-12(27)18-8-14-7-16(24)10-19(20(14)26(18)21(28)30-22(2,3)4)29-11-13-5-6-15(23)9-17(13)25;1-5-17-9-14-8-16(24)11-19(20(14)26(17)21(27)29-22(2,3)4)28-12-13-6-7-15(23)10-18(13)25;1-21(2,3)29-20(27)25-16(10-26)7-13-6-15(23)9-18(19(13)25)28-11-12-4-5-14(22)8-17(12)24;1-9(22)15-5-11-4-13(19)7-16(17(11)21-15)23-8-10-2-3-12(18)6-14(10)20;8-5-4(7(9)10)2-1-3-6-5;1-2-3;/h5-10H,11H2,1-4H3;6-11H,5,12H2,1-4H3;4-9,26H,10-11H2,1-3H3;2-7,21H,8H2,1H3;1-3H,(H,6,8);1H3;1H4
InChIKeyKJPMRRIUSQGAPE-UHFFFAOYSA-N
MW1748.68 g/mol
LogP22.34
Rot. Bonds17

About acetonitrile;tert-butyl 2-acetyl-7-[(2,4-difluorophenyl)methoxy]-5-fluoroindole-1-carboxylate;tert-butyl 7-[(2,4-difluorophenyl)methoxy]-2-ethyl-5-fluoroindole-1-carboxylate;tert-butyl 7-[(2,4-difluorophenyl)methoxy]-5-fluoro-2-(hydroxymethyl)indole-1-carboxylate;1-[7-[(2,4-difluorophenyl)methoxy]-5-fluoro-1H-indol-2-yl]ethanone;methane;3-nitro-1H-pyridin-2-one

acetonitrile;tert-butyl 2-acetyl-7-[(2,4-difluorophenyl)methoxy]-5-fluoroindole-1-carboxylate;tert-butyl 7-[(2,4-difluorophenyl)methoxy]-2-ethyl-5-fluoroindole-1-carboxylate;tert-butyl 7-[(2,4-difluorophenyl)methoxy]-5-fluoro-2-(hydroxymethyl)indole-1-carboxylate;1-[7-[(2,4-difluorophenyl)methoxy]-5-fluoro-1H-indol-2-yl]ethanone;methane;3-nitro-1H-pyridin-2-one (PubChem CID 159153584) has the molecular formula C90H85F12N7O16 and a molecular weight of 1748.68 g/mol. Its IUPAC name is acetonitrile;tert-butyl 2-acetyl-7-[(2,4-difluorophenyl)methoxy]-5-fluoroindole-1-carboxylate;tert-butyl 7-[(2,4-difluorophenyl)methoxy]-2-ethyl-5-fluoroindole-1-carboxylate;tert-butyl 7-[(2,4-difluorophenyl)methoxy]-5-fluoro-2-(hydroxymethyl)indole-1-carboxylate;1-[7-[(2,4-difluorophenyl)methoxy]-5-fluoro-1H-indol-2-yl]ethanone;methane;3-nitro-1H-pyridin-2-one.

Molecular Properties

Compound Nameacetonitrile;tert-butyl 2-acetyl-7-[(2,4-difluorophenyl)methoxy]-5-fluoroindole-1-carboxylate;tert-butyl 7-[(2,4-difluorophenyl)methoxy]-2-ethyl-5-fluoroindole-1-carboxylate;tert-butyl 7-[(2,4-difluorophenyl)methoxy]-5-fluoro-2-(hydroxymethyl)indole-1-carboxylate;1-[7-[(2,4-difluorophenyl)methoxy]-5-fluoro-1H-indol-2-yl]ethanone;methane;3-nitro-1H-pyridin-2-one
PubChem CID159153584
Molecular FormulaC90H85F12N7O16
Molecular Weight1748.68 g/mol
Exact Mass1747.59
IUPAC Nameacetonitrile;tert-butyl 2-acetyl-7-[(2,4-difluorophenyl)methoxy]-5-fluoroindole-1-carboxylate;tert-butyl 7-[(2,4-difluorophenyl)methoxy]-2-ethyl-5-fluoroindole-1-carboxylate;tert-butyl 7-[(2,4-difluorophenyl)methoxy]-5-fluoro-2-(hydroxymethyl)indole-1-carboxylate;1-[7-[(2,4-difluorophenyl)methoxy]-5-fluoro-1H-indol-2-yl]ethanone;methane;3-nitro-1H-pyridin-2-one
SMILESC.CC#N.CC(=O)c1cc2cc(F)cc(OCc3ccc(F)cc3F)c2[nH]1.CC(=O)c1cc2cc(F)cc(OCc3ccc(F)cc3F)c2n1C(=O)OC(C)(C)C.CC(C)(C)OC(=O)n1c(CO)cc2cc(F)cc(OCc3ccc(F)cc3F)c21.CCc1cc2cc(F)cc(OCc3ccc(F)cc3F)c2n1C(=O)OC(C)(C)C.O=c1[nH]cccc1[N+](=O)[O-]
InChIInChI=1S/C22H20F3NO4.C22H22F3NO3.C21H20F3NO4.C17H12F3NO2.C5H4N2O3.C2H3N.CH4/c1-12(27)18-8-14-7-16(24)10-19(20(14)26(18)21(28)30-22(2,3)4)29-11-13-5-6-15(23)9-17(13)25;1-5-17-9-14-8-16(24)11-19(20(14)26(17)21(27)29-22(2,3)4)28-12-13-6-7-15(23)10-18(13)25;1-21(2,3)29-20(27)25-16(10-26)7-13-6-15(23)9-18(19(13)25)28-11-12-4-5-14(22)8-17(12)24;1-9(22)15-5-11-4-13(19)7-16(17(11)21-15)23-8-10-2-3-12(18)6-14(10)20;8-5-4(7(9)10)2-1-3-6-5;1-2-3;/h5-10H,11H2,1-4H3;6-11H,5,12H2,1-4H3;4-9,26H,10-11H2,1-3H3;2-7,21H,8H2,1H3;1-3H,(H,6,8);1H3;1H4
InChIKeyKJPMRRIUSQGAPE-UHFFFAOYSA-N
XLogP22.34
TPSA300.56 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds17
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001748.68
LogP ≤ 522.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze acetonitrile;tert-butyl 2-acetyl-7-[(2,4-difluorophenyl)methoxy]-5-fluoroindole-1-carboxylate;tert-butyl 7-[(2,4-difluorophenyl)methoxy]-2-ethyl-5-fluoroindole-1-carboxylate;tert-butyl 7-[(2,4-difluorophenyl)methoxy]-5-fluoro-2-(hydroxymethyl)indole-1-carboxylate;1-[7-[(2,4-difluorophenyl)methoxy]-5-fluoro-1H-indol-2-yl]ethanone;methane;3-nitro-1H-pyridin-2-one with MolForge

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Related Compounds

N-[(1S,3R)-3-(benzylamino)cyclohexyl]-N-ethyl-5-(trifluoromethoxy)-1H-indole-2-carboxamide;tert-butyl N-benzyl-N-[(1R,3S)-3-(ethylamino)cyclohexyl]carbamate;tert-butyl N-benzyl-N-[(1R,3S)-3-[ethyl-[5-(trifluoromethoxy)-1H-indole-2-carbonyl]amino]cyclohexyl]carbamate;5-(trifluoromethoxy)-1H-indole-2-carboxylic acid
CID 157157614
2-[[(4-methoxyphenyl)-diphenylmethyl]amino]acetic acid;methyl 6-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate;methyl 3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carboxylate;(2,3,5,6-tetrafluorophenyl) 2-[[(4-methoxyphenyl)-diphenylmethyl]amino]acetate
CID 91299398
N-[[(2S,4R)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-7-fluoro-3-(4-fluorophenyl)-1H-indole-2-carboxamide;N-[(2S)-2,5-diaminopentyl]-3-(4-fluorophenyl)-7-hydroxy-1H-indole-2-carboxamide;N-[(2S)-2,5-diaminopentyl]-3-(4-fluorophenyl)-7-methoxy-1H-indole-2-carboxamide
CID 157544577
2-aminoacetic acid;2-[[(4-methoxyphenyl)-diphenylmethyl]amino]acetic acid;6-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylic acid;methyl 6-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate;methyl 6-(3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate;methyl 3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carboxylate;(2,3,5,6-tetrafluorophenyl) 2-[[(4-methoxyphenyl)-diphenylmethyl]amino]acetate
CID 157868732
bis(3-amino-5-tert-butyl-1-methylpyridin-2-one);5-tert-butyl-1-methyl-3-nitropyridin-2-one;N-(5-tert-butyl-1-methyl-2-oxo-3-pyridinyl)-1-methyl-7-pyridin-4-yloxyindole-2-carboxamide;deuterium monohydride;ethyl 2-nitroacetate;(2Z)-2-(hydroxymethylidene)-3,3-dimethylbutanal;methanamine;methane;N-methyl-2-nitroacetamide;1-methyl-7-pyridin-4-yloxyindole-2-carboxylic acid;molecular hydrogen;pyrrolidine
CID 157976483
tert-butyl N-[(2S)-1-[[3-(4-fluorophenyl)-7-hydroxy-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;deuterioethane;bis(N-[(2S)-2,5-diaminopentyl]-3-(4-fluorophenyl)-7-hydroxy-1H-indole-2-carboxamide);3-(4-fluorophenyl)-7-hydroxy-1H-indole-2-carboxylic acid;3-(4-fluorophenyl)-7-methoxy-1H-indole-2-carboxylic acid;methane;tribromoborane;hydrochloride
CID 158162229
bis(acetonitrile);tert-butyl 2-[(3-amino-2-oxo-1-pyridinyl)methyl]-5-fluoroindole-1-carboxylate;tert-butyl 2-ethyl-5-fluoroindole-1-carboxylate;1-O-tert-butyl 2-O-ethyl 5-fluoroindole-1,2-dicarboxylate;tert-butyl 5-fluoro-2-(hydroxymethyl)indole-1-carboxylate;tert-butyl 5-fluoro-2-[(3-nitro-2-oxo-1-pyridinyl)methyl]indole-1-carboxylate;ethyl 5-fluoro-1H-indole-2-carboxylate;methane;3-nitro-1H-pyridin-2-one
CID 158236912
bis(3-amino-5-tert-butyl-1-methylpyridin-2-one);5-tert-butyl-1-methyl-3-nitropyridin-2-one;N-(5-tert-butyl-1-methyl-2-oxo-3-pyridinyl)-1-methyl-7-pyridin-4-yloxyindole-2-carboxamide;deuterium monohydride;ethyl 2-nitroacetate;(2Z)-2-(hydroxymethylidene)-3,3-dimethylbutanal;methanamine;N-methyl-2-nitroacetamide;1-methyl-7-pyridin-4-yloxyindole-2-carboxylic acid;molecular hydrogen;pyrrolidine
CID 158377552
N-[(2S)-2,5-diaminopentyl]-3,5-bis(3,5-dimethylphenyl)-1H-indole-2-carboxamide;N-[(2S)-2,5-diaminopentyl]-3,5-diphenyl-1H-indole-2-carboxamide;N-[(2S)-2,5-diaminopentyl]-5-(4-fluorophenyl)-3-(3-hydroxyphenyl)-1H-indole-2-carboxamide;N-[(2S)-2,5-diaminopentyl]-5-(4-fluorophenyl)-3-(3-phenylmethoxyphenyl)-1H-indole-2-carboxamide
CID 158403155
sodium;ethyl 5-methoxy-1H-indole-2-carboxylate;ethyl 5-methoxy-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]indole-2-carboxylate;(2R)-1-[3-(4-iodophenoxy)propyl]-2-methylpyrrolidine;5-methoxy-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]indole-2-carboxylic acid;[5-methoxy-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]indol-2-yl]-pyrrolidin-1-ylmethanone;trans-(1R,2R)-cyclohexane-1,2-diamine;hydroxide
CID 159113218
tert-butyl N-[(2S)-1-[[3-(4-fluorophenyl)-7-methoxy-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;bis(N-[(2S)-2,5-diaminopentyl]-3-(4-fluorophenyl)-7-methoxy-1H-indole-2-carboxamide);3-(4-fluorophenyl)-7-methoxy-1H-indole-2-carboxylic acid;methane;hydrochloride
CID 159274192
bis(ethyl 7-methoxy-1H-indole-2-carboxylate);ethyl 3-(3-methoxy-2-nitrophenyl)-2-oxopropanoate;1-methoxy-3-methyl-2-nitrobenzene;6-methoxy-1,2,3,4-tetrahydropyrazino[1,2-a]indole
CID 159759862

Frequently Asked Questions

What is the IUPAC name of acetonitrile;tert-butyl 2-acetyl-7-[(2,4-difluorophenyl)methoxy]-5-fluoroindole-1-carboxylate;tert-butyl 7-[(2,4-difluorophenyl)methoxy]-2-ethyl-5-fluoroindole-1-carboxylate;tert-butyl 7-[(2,4-difluorophenyl)methoxy]-5-fluoro-2-(hydroxymethyl)indole-1-carboxylate;1-[7-[(2,4-difluorophenyl)methoxy]-5-fluoro-1H-indol-2-yl]ethanone;methane;3-nitro-1H-pyridin-2-one?
The IUPAC name of acetonitrile;tert-butyl 2-acetyl-7-[(2,4-difluorophenyl)methoxy]-5-fluoroindole-1-carboxylate;tert-butyl 7-[(2,4-difluorophenyl)methoxy]-2-ethyl-5-fluoroindole-1-carboxylate;tert-butyl 7-[(2,4-difluorophenyl)methoxy]-5-fluoro-2-(hydroxymethyl)indole-1-carboxylate;1-[7-[(2,4-difluorophenyl)methoxy]-5-fluoro-1H-indol-2-yl]ethanone;methane;3-nitro-1H-pyridin-2-one (CID 159153584) is acetonitrile;tert-butyl 2-acetyl-7-[(2,4-difluorophenyl)methoxy]-5-fluoroindole-1-carboxylate;tert-butyl 7-[(2,4-difluorophenyl)methoxy]-2-ethyl-5-fluoroindole-1-carboxylate;tert-butyl 7-[(2,4-difluorophenyl)methoxy]-5-fluoro-2-(hydroxymethyl)indole-1-carboxylate;1-[7-[(2,4-difluorophenyl)methoxy]-5-fluoro-1H-indol-2-yl]ethanone;methane;3-nitro-1H-pyridin-2-one.
What is the SMILES notation for acetonitrile;tert-butyl 2-acetyl-7-[(2,4-difluorophenyl)methoxy]-5-fluoroindole-1-carboxylate;tert-butyl 7-[(2,4-difluorophenyl)methoxy]-2-ethyl-5-fluoroindole-1-carboxylate;tert-butyl 7-[(2,4-difluorophenyl)methoxy]-5-fluoro-2-(hydroxymethyl)indole-1-carboxylate;1-[7-[(2,4-difluorophenyl)methoxy]-5-fluoro-1H-indol-2-yl]ethanone;methane;3-nitro-1H-pyridin-2-one?
The canonical SMILES for acetonitrile;tert-butyl 2-acetyl-7-[(2,4-difluorophenyl)methoxy]-5-fluoroindole-1-carboxylate;tert-butyl 7-[(2,4-difluorophenyl)methoxy]-2-ethyl-5-fluoroindole-1-carboxylate;tert-butyl 7-[(2,4-difluorophenyl)methoxy]-5-fluoro-2-(hydroxymethyl)indole-1-carboxylate;1-[7-[(2,4-difluorophenyl)methoxy]-5-fluoro-1H-indol-2-yl]ethanone;methane;3-nitro-1H-pyridin-2-one is C.CC#N.CC(=O)c1cc2cc(F)cc(OCc3ccc(F)cc3F)c2[nH]1.CC(=O)c1cc2cc(F)cc(OCc3ccc(F)cc3F)c2n1C(=O)OC(C)(C)C.CC(C)(C)OC(=O)n1c(CO)cc2cc(F)cc(OCc3ccc(F)cc3F)c21.CCc1cc2cc(F)cc(OCc3ccc(F)cc3F)c2n1C(=O)OC(C)(C)C.O=c1[nH]cccc1[N+](=O)[O-].
What is the InChIKey of acetonitrile;tert-butyl 2-acetyl-7-[(2,4-difluorophenyl)methoxy]-5-fluoroindole-1-carboxylate;tert-butyl 7-[(2,4-difluorophenyl)methoxy]-2-ethyl-5-fluoroindole-1-carboxylate;tert-butyl 7-[(2,4-difluorophenyl)methoxy]-5-fluoro-2-(hydroxymethyl)indole-1-carboxylate;1-[7-[(2,4-difluorophenyl)methoxy]-5-fluoro-1H-indol-2-yl]ethanone;methane;3-nitro-1H-pyridin-2-one?
The InChIKey is KJPMRRIUSQGAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3NO4.C22H22F3NO3.C21H20F3NO4.C17H12F3NO2.C5H4N2O3.C2H3N.CH4/c1-12(27)18-8-14-7-16(24)10-19(20(14)26(18)21(28)30-22(2,3)4)29-11-13-5-6-15(23)9-17(13)25;1-5-17-9-14-8-16(24)11-19(20(14)26(17)21(27)29-22(2,3)4)28-12-13-6-7-15(23)10-18(13)25;1-21(2,3)29-20(27)25-16(10-26)7-13-6-15(23)9-18(19(13)25)28-11-12-4-5-14(22)8-17(12)24;1-9(22)15-5-11-4-13(19)7-16(17(11)21-15)23-8-10-2-3-12(18)6-14(10)20;8-5-4(7(9)10)2-1-3-6-5;1-2-3;/h5-10H,11H2,1-4H3;6-11H,5,12H2,1-4H3;4-9,26H,10-11H2,1-3H3;2-7,21H,8H2,1H3;1-3H,(H,6,8);1H3;1H4.
What are the key properties of acetonitrile;tert-butyl 2-acetyl-7-[(2,4-difluorophenyl)methoxy]-5-fluoroindole-1-carboxylate;tert-butyl 7-[(2,4-difluorophenyl)methoxy]-2-ethyl-5-fluoroindole-1-carboxylate;tert-butyl 7-[(2,4-difluorophenyl)methoxy]-5-fluoro-2-(hydroxymethyl)indole-1-carboxylate;1-[7-[(2,4-difluorophenyl)methoxy]-5-fluoro-1H-indol-2-yl]ethanone;methane;3-nitro-1H-pyridin-2-one?
acetonitrile;tert-butyl 2-acetyl-7-[(2,4-difluorophenyl)methoxy]-5-fluoroindole-1-carboxylate;tert-butyl 7-[(2,4-difluorophenyl)methoxy]-2-ethyl-5-fluoroindole-1-carboxylate;tert-butyl 7-[(2,4-difluorophenyl)methoxy]-5-fluoro-2-(hydroxymethyl)indole-1-carboxylate;1-[7-[(2,4-difluorophenyl)methoxy]-5-fluoro-1H-indol-2-yl]ethanone;methane;3-nitro-1H-pyridin-2-one has a molecular weight of 1748.68 g/mol, XLogP of 22.34, 17 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;tert-butyl 2-acetyl-7-[(2,4-difluorophenyl)methoxy]-5-fluoroindole-1-carboxylate;tert-butyl 7-[(2,4-difluorophenyl)methoxy]-2-ethyl-5-fluoroindole-1-carboxylate;tert-butyl 7-[(2,4-difluorophenyl)methoxy]-5-fluoro-2-(hydroxymethyl)indole-1-carboxylate;1-[7-[(2,4-difluorophenyl)methoxy]-5-fluoro-1H-indol-2-yl]ethanone;methane;3-nitro-1H-pyridin-2-one is sourced from PubChem (CID 159153584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).