6-(difluoromethoxy)-1-(difluoromethyl)indole-3-carbonitrile;ethyl 5-(difluoromethoxy)-1-(4-methoxyphenyl)-2-methylindole-3-carboxylate;6-ethyl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile;(4-fluorophenyl)-[6-methoxy-1-(4-methoxyphenyl)indol-3-yl]methanone;1-[6-methoxy-1-(4-methoxyphenyl)indol-3-yl]ethanone;6-propan-2-yl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile

C99H86F7N9O15 — CID 158728620

IUPAC6-(difluoromethoxy)-1-(difluoromethyl)indole-3-carbonitrile;ethyl 5-(difluoromethoxy)-1-(4-methoxyphenyl)-2-methylindole-3-carboxylate;6-ethyl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile;(4-fluorophenyl)-[6-methoxy-1-(4-methoxyphenyl)indol-3-yl]methanone;1-[6-methoxy-1-(4-methoxyphenyl)indol-3-yl]ethanone;6-propan-2-yl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile
SMILESCC(C)n1cc(C#N)c2cc3c(cc21)OCCO3.CCOC(=O)c1c(C)n(-c2ccc(OC)cc2)c2ccc(OC(F)F)cc12.CCn1cc(C#N)c2cc3c(cc21)OCCO3.COc1ccc(-n2cc(C(=O)c3ccc(F)cc3)c3ccc(OC)cc32)cc1.COc1ccc(-n2cc(C(C)=O)c3ccc(OC)cc32)cc1.N#Cc1cn(C(F)F)c2cc(OC(F)F)ccc12
InChIInChI=1S/C23H18FNO3.C20H19F2NO4.C18H17NO3.C14H14N2O2.C13H12N2O2.C11H6F4N2O/c1-27-18-9-7-17(8-10-18)25-14-21(20-12-11-19(28-2)13-22(20)25)23(26)15-3-5-16(24)6-4-15;1-4-26-19(24)18-12(2)23(13-5-7-14(25-3)8-6-13)17-10-9-15(11-16(17)18)27-20(21)22;1-12(20)17-11-19(13-4-6-14(21-2)7-5-13)18-10-15(22-3)8-9-16(17)18;1-9(2)16-8-10(7-15)11-5-13-14(6-12(11)16)18-4-3-17-13;1-2-15-8-9(7-14)10-5-12-13(6-11(10)15)17-4-3-16-12;12-10(13)17-5-6(4-16)8-2-1-7(3-9(8)17)18-11(14)15/h3-14H,1-2H3;5-11,20H,4H2,1-3H3;4-11H,1-3H3;5-6,8-9H,3-4H2,1-2H3;5-6,8H,2-4H2,1H3;1-3,5,10-11H
InChIKeyIKUYCURXUZBPQP-UHFFFAOYSA-N
MW1774.81 g/mol
LogP22.27
Rot. Bonds20

About 6-(difluoromethoxy)-1-(difluoromethyl)indole-3-carbonitrile;ethyl 5-(difluoromethoxy)-1-(4-methoxyphenyl)-2-methylindole-3-carboxylate;6-ethyl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile;(4-fluorophenyl)-[6-methoxy-1-(4-methoxyphenyl)indol-3-yl]methanone;1-[6-methoxy-1-(4-methoxyphenyl)indol-3-yl]ethanone;6-propan-2-yl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile

6-(difluoromethoxy)-1-(difluoromethyl)indole-3-carbonitrile;ethyl 5-(difluoromethoxy)-1-(4-methoxyphenyl)-2-methylindole-3-carboxylate;6-ethyl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile;(4-fluorophenyl)-[6-methoxy-1-(4-methoxyphenyl)indol-3-yl]methanone;1-[6-methoxy-1-(4-methoxyphenyl)indol-3-yl]ethanone;6-propan-2-yl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile (PubChem CID 158728620) has the molecular formula C99H86F7N9O15 and a molecular weight of 1774.81 g/mol. Its IUPAC name is 6-(difluoromethoxy)-1-(difluoromethyl)indole-3-carbonitrile;ethyl 5-(difluoromethoxy)-1-(4-methoxyphenyl)-2-methylindole-3-carboxylate;6-ethyl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile;(4-fluorophenyl)-[6-methoxy-1-(4-methoxyphenyl)indol-3-yl]methanone;1-[6-methoxy-1-(4-methoxyphenyl)indol-3-yl]ethanone;6-propan-2-yl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile.

Molecular Properties

Compound Name6-(difluoromethoxy)-1-(difluoromethyl)indole-3-carbonitrile;ethyl 5-(difluoromethoxy)-1-(4-methoxyphenyl)-2-methylindole-3-carboxylate;6-ethyl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile;(4-fluorophenyl)-[6-methoxy-1-(4-methoxyphenyl)indol-3-yl]methanone;1-[6-methoxy-1-(4-methoxyphenyl)indol-3-yl]ethanone;6-propan-2-yl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile
PubChem CID158728620
Molecular FormulaC99H86F7N9O15
Molecular Weight1774.81 g/mol
Exact Mass1773.61
IUPAC Name6-(difluoromethoxy)-1-(difluoromethyl)indole-3-carbonitrile;ethyl 5-(difluoromethoxy)-1-(4-methoxyphenyl)-2-methylindole-3-carboxylate;6-ethyl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile;(4-fluorophenyl)-[6-methoxy-1-(4-methoxyphenyl)indol-3-yl]methanone;1-[6-methoxy-1-(4-methoxyphenyl)indol-3-yl]ethanone;6-propan-2-yl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile
SMILESCC(C)n1cc(C#N)c2cc3c(cc21)OCCO3.CCOC(=O)c1c(C)n(-c2ccc(OC)cc2)c2ccc(OC(F)F)cc12.CCn1cc(C#N)c2cc3c(cc21)OCCO3.COc1ccc(-n2cc(C(=O)c3ccc(F)cc3)c3ccc(OC)cc32)cc1.COc1ccc(-n2cc(C(C)=O)c3ccc(OC)cc32)cc1.N#Cc1cn(C(F)F)c2cc(OC(F)F)ccc12
InChIInChI=1S/C23H18FNO3.C20H19F2NO4.C18H17NO3.C14H14N2O2.C13H12N2O2.C11H6F4N2O/c1-27-18-9-7-17(8-10-18)25-14-21(20-12-11-19(28-2)13-22(20)25)23(26)15-3-5-16(24)6-4-15;1-4-26-19(24)18-12(2)23(13-5-7-14(25-3)8-6-13)17-10-9-15(11-16(17)18)27-20(21)22;1-12(20)17-11-19(13-4-6-14(21-2)7-5-13)18-10-15(22-3)8-9-16(17)18;1-9(2)16-8-10(7-15)11-5-13-14(6-12(11)16)18-4-3-17-13;1-2-15-8-9(7-14)10-5-12-13(6-11(10)15)17-4-3-16-12;12-10(13)17-5-6(4-16)8-2-1-7(3-9(8)17)18-11(14)15/h3-14H,1-2H3;5-11,20H,4H2,1-3H3;4-11H,1-3H3;5-6,8-9H,3-4H2,1-2H3;5-6,8H,2-4H2,1H3;1-3,5,10-11H
InChIKeyIKUYCURXUZBPQP-UHFFFAOYSA-N
XLogP22.27
TPSA262.92 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds20
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001774.81
LogP ≤ 522.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Analyze 6-(difluoromethoxy)-1-(difluoromethyl)indole-3-carbonitrile;ethyl 5-(difluoromethoxy)-1-(4-methoxyphenyl)-2-methylindole-3-carboxylate;6-ethyl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile;(4-fluorophenyl)-[6-methoxy-1-(4-methoxyphenyl)indol-3-yl]methanone;1-[6-methoxy-1-(4-methoxyphenyl)indol-3-yl]ethanone;6-propan-2-yl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile with MolForge

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Related Compounds

Methyl 6-(3-{[4-(benzyloxy)phenyl](phenyl)carbamoyl}-1H-indol-1-yl)-2,2-difluoro-2H-1,3-benzodioxole-5-carboxylate
CID 121362692
4-[1-(2,3-Dihydro-1,4-benzodioxin-6-yl)pyrrol-3-yl]benzoic acid;4-[1-(3-fluoro-5-methylphenyl)pyrrol-3-yl]benzoic acid;4-[1-(2-methylphenyl)pyrrol-3-yl]benzoic acid;4-[1-(3-methylphenyl)pyrrol-3-yl]benzoic acid;4-[1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]benzoic acid
CID 157067494
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
6-(Difluoromethoxy)-1-(difluoromethyl)indole-3-carbonitrile;ethyl 5-(difluoromethoxy)-1-(4-methoxyphenyl)-2-methylindole-3-carboxylate;6-ethyl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile;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 159683440
1-[1-[3-(4-Benzoylpiperidin-1-yl)propyl]-6-methoxyindol-3-yl]ethanone;1-[1-[4-(4-butylpiperidin-1-yl)butyl]indol-3-yl]ethanone;1-[1-[3-(4-butylpiperidin-1-yl)propyl]indol-3-yl]propan-1-one;1-[1-[3-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]indol-3-yl]-3-methylbutan-1-one;1-[1-[2-methyl-3-[4-(1-phenylethyl)piperazin-1-yl]propyl]indol-3-yl]ethanone;2,2,2-trifluoro-1-[1-[3-[4-(4-fluorophenoxy)piperidin-1-yl]propyl]indol-3-yl]ethanone
CID 159700021
6-(2,2-Difluoroethyl)-1-(difluoromethyl)indole-3-carbonitrile;ethyl 5-(difluoromethoxy)-1-(4-methoxyphenyl)-2-methylindole-3-carboxylate;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 160004022
1-[1-[3-(4-Benzoylpiperidin-1-yl)propyl]-5-methoxyindol-3-yl]ethanone;1-[1-[3-(4-benzoylpiperidin-1-yl)propyl]-6-methoxyindol-3-yl]ethanone;1-[1-[3-[4-(4-fluorophenoxy)piperidin-1-yl]propyl]-5-methoxyindol-3-yl]ethanone;1-[6-methoxy-1-[3-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]indol-3-yl]ethanone;1-[1-[3-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]indol-3-yl]-3-methylbutan-1-one;2,2,2-trifluoro-1-[1-[3-[4-(4-fluorophenoxy)piperidin-1-yl]propyl]indol-3-yl]ethanone
CID 161285548
6-(Difluoromethoxy)-1-(difluoromethyl)indole-3-carbonitrile;ethyl 5-(difluoromethoxy)-1-(4-methoxyphenyl)-2-methylindole-3-carboxylate;6-ethyl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile;1-ethyl-6-methoxy-2-[4-(trifluoromethoxy)phenyl]indole-3-carbonitrile;1-[6-methoxy-1-(4-methoxyphenyl)indol-3-yl]ethanone;6-propan-2-yl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile
CID 161297032
6-(Difluoromethoxy)-1-(difluoromethyl)indole-3-carbonitrile;5-(difluoromethoxy)-3-(1-ethoxyethenyl)-1-(4-methoxyphenyl)-2-methylindole;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 161344472
6-(Difluoromethoxy)-1-(difluoromethyl)indole-3-carbonitrile;ethyl 5-(difluoromethoxy)-1-(4-methoxyphenyl)-2-methylindole-3-carboxylate;ethyl 6-(difluoromethoxy)-1-(4-methoxyphenyl)-2-methylindole-3-carboxylate;6-ethyl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile;5-ethyl-[1,3]dioxolo[4,5-f]indole-7-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;(4-fluorophenyl)-[6-methoxy-1-(4-methoxyphenyl)indol-3-yl]methanone;1-[6-methoxy-1-(4-methoxyphenyl)indol-3-yl]ethanone;6-propan-2-yl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile
CID 161497784
2-(1,3-Benzodioxol-5-yl)-1-[4-[1-[3-(dimethylamino)propyl]-2,3-dimethylindol-5-yl]oxyphenyl]ethanone;1-[4-[1-[3-(dimethylamino)propyl]-2,3-dimethylindol-5-yl]oxyphenyl]-2-(3-fluorophenyl)ethanone;1-[4-[1-[3-(dimethylamino)propyl]-2,3-dimethylindol-5-yl]oxyphenyl]-2-(4-fluorophenyl)ethanone;1-[4-[1-[3-(dimethylamino)propyl]-2,3-dimethylindol-5-yl]oxyphenyl]-2-(4-methoxyphenyl)ethanone
CID 157207983
5,6-Dimethoxy-1-methyl-2-phenylindole-3-carbaldehyde;6-fluoro-2-(4-methoxyphenyl)-1-methylindole-3-carbaldehyde;6-methoxy-1-methyl-2-phenylindole-3-carbaldehyde;1-methyl-2-phenylindole-3-carbaldehyde
CID 157231928

Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethoxy)-1-(difluoromethyl)indole-3-carbonitrile;ethyl 5-(difluoromethoxy)-1-(4-methoxyphenyl)-2-methylindole-3-carboxylate;6-ethyl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile;(4-fluorophenyl)-[6-methoxy-1-(4-methoxyphenyl)indol-3-yl]methanone;1-[6-methoxy-1-(4-methoxyphenyl)indol-3-yl]ethanone;6-propan-2-yl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile?
The IUPAC name of 6-(difluoromethoxy)-1-(difluoromethyl)indole-3-carbonitrile;ethyl 5-(difluoromethoxy)-1-(4-methoxyphenyl)-2-methylindole-3-carboxylate;6-ethyl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile;(4-fluorophenyl)-[6-methoxy-1-(4-methoxyphenyl)indol-3-yl]methanone;1-[6-methoxy-1-(4-methoxyphenyl)indol-3-yl]ethanone;6-propan-2-yl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile (CID 158728620) is 6-(difluoromethoxy)-1-(difluoromethyl)indole-3-carbonitrile;ethyl 5-(difluoromethoxy)-1-(4-methoxyphenyl)-2-methylindole-3-carboxylate;6-ethyl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile;(4-fluorophenyl)-[6-methoxy-1-(4-methoxyphenyl)indol-3-yl]methanone;1-[6-methoxy-1-(4-methoxyphenyl)indol-3-yl]ethanone;6-propan-2-yl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile.
What is the SMILES notation for 6-(difluoromethoxy)-1-(difluoromethyl)indole-3-carbonitrile;ethyl 5-(difluoromethoxy)-1-(4-methoxyphenyl)-2-methylindole-3-carboxylate;6-ethyl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile;(4-fluorophenyl)-[6-methoxy-1-(4-methoxyphenyl)indol-3-yl]methanone;1-[6-methoxy-1-(4-methoxyphenyl)indol-3-yl]ethanone;6-propan-2-yl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile?
The canonical SMILES for 6-(difluoromethoxy)-1-(difluoromethyl)indole-3-carbonitrile;ethyl 5-(difluoromethoxy)-1-(4-methoxyphenyl)-2-methylindole-3-carboxylate;6-ethyl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile;(4-fluorophenyl)-[6-methoxy-1-(4-methoxyphenyl)indol-3-yl]methanone;1-[6-methoxy-1-(4-methoxyphenyl)indol-3-yl]ethanone;6-propan-2-yl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile is CC(C)n1cc(C#N)c2cc3c(cc21)OCCO3.CCOC(=O)c1c(C)n(-c2ccc(OC)cc2)c2ccc(OC(F)F)cc12.CCn1cc(C#N)c2cc3c(cc21)OCCO3.COc1ccc(-n2cc(C(=O)c3ccc(F)cc3)c3ccc(OC)cc32)cc1.COc1ccc(-n2cc(C(C)=O)c3ccc(OC)cc32)cc1.N#Cc1cn(C(F)F)c2cc(OC(F)F)ccc12.
What is the InChIKey of 6-(difluoromethoxy)-1-(difluoromethyl)indole-3-carbonitrile;ethyl 5-(difluoromethoxy)-1-(4-methoxyphenyl)-2-methylindole-3-carboxylate;6-ethyl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile;(4-fluorophenyl)-[6-methoxy-1-(4-methoxyphenyl)indol-3-yl]methanone;1-[6-methoxy-1-(4-methoxyphenyl)indol-3-yl]ethanone;6-propan-2-yl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile?
The InChIKey is IKUYCURXUZBPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FNO3.C20H19F2NO4.C18H17NO3.C14H14N2O2.C13H12N2O2.C11H6F4N2O/c1-27-18-9-7-17(8-10-18)25-14-21(20-12-11-19(28-2)13-22(20)25)23(26)15-3-5-16(24)6-4-15;1-4-26-19(24)18-12(2)23(13-5-7-14(25-3)8-6-13)17-10-9-15(11-16(17)18)27-20(21)22;1-12(20)17-11-19(13-4-6-14(21-2)7-5-13)18-10-15(22-3)8-9-16(17)18;1-9(2)16-8-10(7-15)11-5-13-14(6-12(11)16)18-4-3-17-13;1-2-15-8-9(7-14)10-5-12-13(6-11(10)15)17-4-3-16-12;12-10(13)17-5-6(4-16)8-2-1-7(3-9(8)17)18-11(14)15/h3-14H,1-2H3;5-11,20H,4H2,1-3H3;4-11H,1-3H3;5-6,8-9H,3-4H2,1-2H3;5-6,8H,2-4H2,1H3;1-3,5,10-11H.
What are the key properties of 6-(difluoromethoxy)-1-(difluoromethyl)indole-3-carbonitrile;ethyl 5-(difluoromethoxy)-1-(4-methoxyphenyl)-2-methylindole-3-carboxylate;6-ethyl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile;(4-fluorophenyl)-[6-methoxy-1-(4-methoxyphenyl)indol-3-yl]methanone;1-[6-methoxy-1-(4-methoxyphenyl)indol-3-yl]ethanone;6-propan-2-yl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile?
6-(difluoromethoxy)-1-(difluoromethyl)indole-3-carbonitrile;ethyl 5-(difluoromethoxy)-1-(4-methoxyphenyl)-2-methylindole-3-carboxylate;6-ethyl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile;(4-fluorophenyl)-[6-methoxy-1-(4-methoxyphenyl)indol-3-yl]methanone;1-[6-methoxy-1-(4-methoxyphenyl)indol-3-yl]ethanone;6-propan-2-yl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile has a molecular weight of 1774.81 g/mol, XLogP of 22.27, 20 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethoxy)-1-(difluoromethyl)indole-3-carbonitrile;ethyl 5-(difluoromethoxy)-1-(4-methoxyphenyl)-2-methylindole-3-carboxylate;6-ethyl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile;(4-fluorophenyl)-[6-methoxy-1-(4-methoxyphenyl)indol-3-yl]methanone;1-[6-methoxy-1-(4-methoxyphenyl)indol-3-yl]ethanone;6-propan-2-yl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile is sourced from PubChem (CID 158728620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).