tert-butyl N-(3-cyano-1-ethylindol-6-yl)carbamate;3-cyano-1-ethyl-N-phenylindole-6-carboxamide;6-(difluoromethoxy)-1-ethylindole-3-carbonitrile;ethyl 1-ethyl-6-methoxyindole-3-carboxylate;1-ethyl-6-methoxy-2-(4-methoxyphenyl)indole-3-carbonitrile

C79H79F2N11O9 — CID 159480891

IUPACtert-butyl N-(3-cyano-1-ethylindol-6-yl)carbamate;3-cyano-1-ethyl-N-phenylindole-6-carboxamide;6-(difluoromethoxy)-1-ethylindole-3-carbonitrile;ethyl 1-ethyl-6-methoxyindole-3-carboxylate;1-ethyl-6-methoxy-2-(4-methoxyphenyl)indole-3-carbonitrile
SMILESCCOC(=O)c1cn(CC)c2cc(OC)ccc12.CCn1c(-c2ccc(OC)cc2)c(C#N)c2ccc(OC)cc21.CCn1cc(C#N)c2ccc(C(=O)Nc3ccccc3)cc21.CCn1cc(C#N)c2ccc(NC(=O)OC(C)(C)C)cc21.CCn1cc(C#N)c2ccc(OC(F)F)cc21
InChIInChI=1S/C19H18N2O2.C18H15N3O.C16H19N3O2.C14H17NO3.C12H10F2N2O/c1-4-21-18-11-15(23-3)9-10-16(18)17(12-20)19(21)13-5-7-14(22-2)8-6-13;1-2-21-12-14(11-19)16-9-8-13(10-17(16)21)18(22)20-15-6-4-3-5-7-15;1-5-19-10-11(9-17)13-7-6-12(8-14(13)19)18-15(20)21-16(2,3)4;1-4-15-9-12(14(16)18-5-2)11-7-6-10(17-3)8-13(11)15;1-2-16-7-8(6-15)10-4-3-9(5-11(10)16)17-12(13)14/h5-11H,4H2,1-3H3;3-10,12H,2H2,1H3,(H,20,22);6-8,10H,5H2,1-4H3,(H,18,20);6-9H,4-5H2,1-3H3;3-5,7,12H,2H2,1H3
InChIKeyLWZJDXXHWCPJHN-UHFFFAOYSA-N
MW1364.56 g/mol
LogP17.86
Rot. Bonds16

About tert-butyl N-(3-cyano-1-ethylindol-6-yl)carbamate;3-cyano-1-ethyl-N-phenylindole-6-carboxamide;6-(difluoromethoxy)-1-ethylindole-3-carbonitrile;ethyl 1-ethyl-6-methoxyindole-3-carboxylate;1-ethyl-6-methoxy-2-(4-methoxyphenyl)indole-3-carbonitrile

tert-butyl N-(3-cyano-1-ethylindol-6-yl)carbamate;3-cyano-1-ethyl-N-phenylindole-6-carboxamide;6-(difluoromethoxy)-1-ethylindole-3-carbonitrile;ethyl 1-ethyl-6-methoxyindole-3-carboxylate;1-ethyl-6-methoxy-2-(4-methoxyphenyl)indole-3-carbonitrile (PubChem CID 159480891) has the molecular formula C79H79F2N11O9 and a molecular weight of 1364.56 g/mol. Its IUPAC name is tert-butyl N-(3-cyano-1-ethylindol-6-yl)carbamate;3-cyano-1-ethyl-N-phenylindole-6-carboxamide;6-(difluoromethoxy)-1-ethylindole-3-carbonitrile;ethyl 1-ethyl-6-methoxyindole-3-carboxylate;1-ethyl-6-methoxy-2-(4-methoxyphenyl)indole-3-carbonitrile.

Molecular Properties

Compound Nametert-butyl N-(3-cyano-1-ethylindol-6-yl)carbamate;3-cyano-1-ethyl-N-phenylindole-6-carboxamide;6-(difluoromethoxy)-1-ethylindole-3-carbonitrile;ethyl 1-ethyl-6-methoxyindole-3-carboxylate;1-ethyl-6-methoxy-2-(4-methoxyphenyl)indole-3-carbonitrile
PubChem CID159480891
Molecular FormulaC79H79F2N11O9
Molecular Weight1364.56 g/mol
Exact Mass1363.60
IUPAC Nametert-butyl N-(3-cyano-1-ethylindol-6-yl)carbamate;3-cyano-1-ethyl-N-phenylindole-6-carboxamide;6-(difluoromethoxy)-1-ethylindole-3-carbonitrile;ethyl 1-ethyl-6-methoxyindole-3-carboxylate;1-ethyl-6-methoxy-2-(4-methoxyphenyl)indole-3-carbonitrile
SMILESCCOC(=O)c1cn(CC)c2cc(OC)ccc12.CCn1c(-c2ccc(OC)cc2)c(C#N)c2ccc(OC)cc21.CCn1cc(C#N)c2ccc(C(=O)Nc3ccccc3)cc21.CCn1cc(C#N)c2ccc(NC(=O)OC(C)(C)C)cc21.CCn1cc(C#N)c2ccc(OC(F)F)cc21
InChIInChI=1S/C19H18N2O2.C18H15N3O.C16H19N3O2.C14H17NO3.C12H10F2N2O/c1-4-21-18-11-15(23-3)9-10-16(18)17(12-20)19(21)13-5-7-14(22-2)8-6-13;1-2-21-12-14(11-19)16-9-8-13(10-17(16)21)18(22)20-15-6-4-3-5-7-15;1-5-19-10-11(9-17)13-7-6-12(8-14(13)19)18-15(20)21-16(2,3)4;1-4-15-9-12(14(16)18-5-2)11-7-6-10(17-3)8-13(11)15;1-2-16-7-8(6-15)10-4-3-9(5-11(10)16)17-12(13)14/h5-11H,4H2,1-3H3;3-10,12H,2H2,1H3,(H,20,22);6-8,10H,5H2,1-4H3,(H,18,20);6-9H,4-5H2,1-3H3;3-5,7,12H,2H2,1H3
InChIKeyLWZJDXXHWCPJHN-UHFFFAOYSA-N
XLogP17.86
TPSA250.46 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001364.56
LogP ≤ 517.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Analyze tert-butyl N-(3-cyano-1-ethylindol-6-yl)carbamate;3-cyano-1-ethyl-N-phenylindole-6-carboxamide;6-(difluoromethoxy)-1-ethylindole-3-carbonitrile;ethyl 1-ethyl-6-methoxyindole-3-carboxylate;1-ethyl-6-methoxy-2-(4-methoxyphenyl)indole-3-carbonitrile with MolForge

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Related Compounds

1-cyclopentyl-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-(4-propan-2-ylphenyl)indole-4-carboxamide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-[1-(1-propan-2-ylpiperidin-4-yl)ethyl]indole-3-carboxamide;N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-[(1S)-1-(oxan-4-yl)ethyl]-6-propan-2-yloxyindole-3-carboxamide;N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-6-propan-2-yloxy-1-[(1S)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxamide
CID 157080571
1-(3,5-Dimethylphenyl)-3,3-difluoroindol-2-one;1-(3,5-dimethylphenyl)-2,3-dihydroindol-6-amine;1-(3,5-dimethylphenyl)indol-6-amine;1-(3,5-dimethylphenyl)indole-2,3-dione;1-(4-methoxyphenyl)indol-5-amine
CID 157480004
2-(4-Aminophenyl)-1-ethyl-6-methoxyindole-3-carbonitrile;6-(difluoromethoxy)-1-(difluoromethyl)indole-3-carbonitrile;6-ethyl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile;2-ethyl-5-(1-ethyl-6-methoxyindol-3-yl)-1,3,4-oxadiazole;1-ethyl-6-methoxy-2-[4-(trifluoromethoxy)phenyl]indole-3-carbonitrile;6-propan-2-yl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile
CID 158291001
1-(1,3-benzodioxol-5-yl)-2,6-dimethylindole-3-carbonitrile;1-(1,3-benzodioxol-5-yl)-6-fluoro-2-methylindole-3-carbonitrile;benzyl N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;ethyl N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile
CID 159051800
benzyl N-[3-(3-cyano-6-methoxy-1-propan-2-ylindol-2-yl)phenyl]carbamate;2-chloro-N-[3-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]phenyl]acetamide;N-[3-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]phenyl]benzamide;N-[3-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]phenyl]cyclopropanecarboxamide;N-[3-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]phenyl]propanamide;(4-methoxyphenyl) N-[3-(3-cyano-6-methoxy-1-propan-2-ylindol-2-yl)phenyl]carbamate
CID 159539658
benzyl N-[3-(3-cyano-6-methoxy-1-propan-2-ylindol-2-yl)phenyl]carbamate;N-[3-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]phenyl]benzamide;N-[3-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]phenyl]carbamoyl chloride;N-[3-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]phenyl]propanamide;(4-methoxyphenyl) N-[3-(3-cyano-6-methoxy-1-propan-2-ylindol-2-yl)phenyl]carbamate
CID 159574592
2-(4-aminophenyl)-1-ethyl-6-methoxyindole-3-carbonitrile;ethyl N-(3-cyano-1-ethyl-6-nitroindol-2-yl)carbamate;2-ethyl-5-(1-ethyl-6-methoxyindol-3-yl)-1,3,4-oxadiazole;3-(1-ethyl-6-methoxyindol-3-yl)-1,2-oxazole;5-(1-ethyl-6-methoxyindol-3-yl)-1,2-oxazole;1-ethyl-6-methoxy-2-[4-(trifluoromethoxy)phenyl]indole-3-carbonitrile
CID 159770717
N-[4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]phenyl]benzamide;N-[4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]phenyl]cyclopropanecarboxamide;N-[4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]phenyl]morpholine-4-carboxamide;2-(2,3-dihydro-1-benzofuran-5-yl)-1-ethyl-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-(1-methylindol-5-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-naphthalen-2-ylindole-3-carbonitrile
CID 160450837
2-[4-[[(E)-1-cyanoprop-1-en-2-yl]amino]phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;propan-2-yl N-[4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]phenyl]carbamate;prop-2-enyl N-[4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]phenyl]carbamate;propyl N-[4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]phenyl]carbamate
CID 160619848
2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;ethyl N-[4-(3-cyano-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]carbamate;methyl N-[4-(3-cyano-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]carbamate;methyl 3-cyano-1-ethyl-2-[4-(ethylsulfonylamino)phenyl]indole-6-carboxylate;propan-2-yl N-[4-(3-cyano-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]carbamate;propyl N-[4-(3-cyano-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]carbamate
CID 160752669
2-[2-(4-aminophenyl)ethynyl]-3-cyano-1-ethylindole-6-carboxamide;1-tert-butyl-3-[3-cyano-1-(4-methoxyphenyl)indol-6-yl]urea;3-cyano-1-ethyl-2-[2-(3-methoxyphenyl)ethynyl]indole-6-carboxamide;3-cyano-1-ethyl-2-(2-phenylethynyl)indole-6-carboxamide;2-[2-(4-fluorophenyl)ethynyl]-6-methoxy-1-methylindole-3-carbonitrile;propyl N-[3-cyano-1-(4-methoxyphenyl)indol-6-yl]carbamate
CID 157085977
tert-butyl N-[3-cyano-1-(4-methoxyphenyl)indol-6-yl]carbamate;3-cyano-N-hydroxy-1-(4-methoxyphenyl)indole-6-carboxamide;2-[2-(4-fluorophenyl)ethynyl]-6-methoxy-1-methylindole-3-carbonitrile;6-methoxy-2-[2-(4-methoxyphenyl)ethynyl]-1-methylindole-3-carbonitrile;6-methoxy-1-methyl-2-[2-(4-methylphenyl)ethynyl]indole-3-carbonitrile
CID 157126601

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-cyano-1-ethylindol-6-yl)carbamate;3-cyano-1-ethyl-N-phenylindole-6-carboxamide;6-(difluoromethoxy)-1-ethylindole-3-carbonitrile;ethyl 1-ethyl-6-methoxyindole-3-carboxylate;1-ethyl-6-methoxy-2-(4-methoxyphenyl)indole-3-carbonitrile?
The IUPAC name of tert-butyl N-(3-cyano-1-ethylindol-6-yl)carbamate;3-cyano-1-ethyl-N-phenylindole-6-carboxamide;6-(difluoromethoxy)-1-ethylindole-3-carbonitrile;ethyl 1-ethyl-6-methoxyindole-3-carboxylate;1-ethyl-6-methoxy-2-(4-methoxyphenyl)indole-3-carbonitrile (CID 159480891) is tert-butyl N-(3-cyano-1-ethylindol-6-yl)carbamate;3-cyano-1-ethyl-N-phenylindole-6-carboxamide;6-(difluoromethoxy)-1-ethylindole-3-carbonitrile;ethyl 1-ethyl-6-methoxyindole-3-carboxylate;1-ethyl-6-methoxy-2-(4-methoxyphenyl)indole-3-carbonitrile.
What is the SMILES notation for tert-butyl N-(3-cyano-1-ethylindol-6-yl)carbamate;3-cyano-1-ethyl-N-phenylindole-6-carboxamide;6-(difluoromethoxy)-1-ethylindole-3-carbonitrile;ethyl 1-ethyl-6-methoxyindole-3-carboxylate;1-ethyl-6-methoxy-2-(4-methoxyphenyl)indole-3-carbonitrile?
The canonical SMILES for tert-butyl N-(3-cyano-1-ethylindol-6-yl)carbamate;3-cyano-1-ethyl-N-phenylindole-6-carboxamide;6-(difluoromethoxy)-1-ethylindole-3-carbonitrile;ethyl 1-ethyl-6-methoxyindole-3-carboxylate;1-ethyl-6-methoxy-2-(4-methoxyphenyl)indole-3-carbonitrile is CCOC(=O)c1cn(CC)c2cc(OC)ccc12.CCn1c(-c2ccc(OC)cc2)c(C#N)c2ccc(OC)cc21.CCn1cc(C#N)c2ccc(C(=O)Nc3ccccc3)cc21.CCn1cc(C#N)c2ccc(NC(=O)OC(C)(C)C)cc21.CCn1cc(C#N)c2ccc(OC(F)F)cc21.
What is the InChIKey of tert-butyl N-(3-cyano-1-ethylindol-6-yl)carbamate;3-cyano-1-ethyl-N-phenylindole-6-carboxamide;6-(difluoromethoxy)-1-ethylindole-3-carbonitrile;ethyl 1-ethyl-6-methoxyindole-3-carboxylate;1-ethyl-6-methoxy-2-(4-methoxyphenyl)indole-3-carbonitrile?
The InChIKey is LWZJDXXHWCPJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2.C18H15N3O.C16H19N3O2.C14H17NO3.C12H10F2N2O/c1-4-21-18-11-15(23-3)9-10-16(18)17(12-20)19(21)13-5-7-14(22-2)8-6-13;1-2-21-12-14(11-19)16-9-8-13(10-17(16)21)18(22)20-15-6-4-3-5-7-15;1-5-19-10-11(9-17)13-7-6-12(8-14(13)19)18-15(20)21-16(2,3)4;1-4-15-9-12(14(16)18-5-2)11-7-6-10(17-3)8-13(11)15;1-2-16-7-8(6-15)10-4-3-9(5-11(10)16)17-12(13)14/h5-11H,4H2,1-3H3;3-10,12H,2H2,1H3,(H,20,22);6-8,10H,5H2,1-4H3,(H,18,20);6-9H,4-5H2,1-3H3;3-5,7,12H,2H2,1H3.
What are the key properties of tert-butyl N-(3-cyano-1-ethylindol-6-yl)carbamate;3-cyano-1-ethyl-N-phenylindole-6-carboxamide;6-(difluoromethoxy)-1-ethylindole-3-carbonitrile;ethyl 1-ethyl-6-methoxyindole-3-carboxylate;1-ethyl-6-methoxy-2-(4-methoxyphenyl)indole-3-carbonitrile?
tert-butyl N-(3-cyano-1-ethylindol-6-yl)carbamate;3-cyano-1-ethyl-N-phenylindole-6-carboxamide;6-(difluoromethoxy)-1-ethylindole-3-carbonitrile;ethyl 1-ethyl-6-methoxyindole-3-carboxylate;1-ethyl-6-methoxy-2-(4-methoxyphenyl)indole-3-carbonitrile has a molecular weight of 1364.56 g/mol, XLogP of 17.86, 16 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-cyano-1-ethylindol-6-yl)carbamate;3-cyano-1-ethyl-N-phenylindole-6-carboxamide;6-(difluoromethoxy)-1-ethylindole-3-carbonitrile;ethyl 1-ethyl-6-methoxyindole-3-carboxylate;1-ethyl-6-methoxy-2-(4-methoxyphenyl)indole-3-carbonitrile is sourced from PubChem (CID 159480891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).