6-butoxy-1-ethylindole-3-carbonitrile;1-(3,4-dimethylphenyl)-6-methoxyindole-3-carbonitrile;6-ethoxy-1-ethylindole-3-carbonitrile;1-ethyl-6-propan-2-yloxyindole-3-carbonitrile;6-hydroxy-1-propan-2-ylindole-3-carbonitrile;6-nitro-2-pyrrol-1-yl-1H-indole-3-carbonitrile

C85H84N14O7 — CID 157400377

IUPAC6-butoxy-1-ethylindole-3-carbonitrile;1-(3,4-dimethylphenyl)-6-methoxyindole-3-carbonitrile;6-ethoxy-1-ethylindole-3-carbonitrile;1-ethyl-6-propan-2-yloxyindole-3-carbonitrile;6-hydroxy-1-propan-2-ylindole-3-carbonitrile;6-nitro-2-pyrrol-1-yl-1H-indole-3-carbonitrile
SMILESCC(C)n1cc(C#N)c2ccc(O)cc21.CCCCOc1ccc2c(C#N)cn(CC)c2c1.CCOc1ccc2c(C#N)cn(CC)c2c1.CCn1cc(C#N)c2ccc(OC(C)C)cc21.COc1ccc2c(C#N)cn(-c3ccc(C)c(C)c3)c2c1.N#Cc1c(-n2cccc2)[nH]c2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C18H16N2O.C15H18N2O.C14H16N2O.C13H8N4O2.C13H14N2O.C12H12N2O/c1-12-4-5-15(8-13(12)2)20-11-14(10-19)17-7-6-16(21-3)9-18(17)20;1-3-5-8-18-13-6-7-14-12(10-16)11-17(4-2)15(14)9-13;1-4-16-9-11(8-15)13-6-5-12(7-14(13)16)17-10(2)3;14-8-11-10-4-3-9(17(18)19)7-12(10)15-13(11)16-5-1-2-6-16;1-3-15-9-10(8-14)12-6-5-11(16-4-2)7-13(12)15;1-8(2)14-7-9(6-13)11-4-3-10(15)5-12(11)14/h4-9,11H,1-3H3;6-7,9,11H,3-5,8H2,1-2H3;5-7,9-10H,4H2,1-3H3;1-7,15H;5-7,9H,3-4H2,1-2H3;3-5,7-8,15H,1-2H3
InChIKeyBNBUVPJIDHVOMJ-UHFFFAOYSA-N
MW1413.70 g/mol
LogP19.63
Rot. Bonds16

About 6-butoxy-1-ethylindole-3-carbonitrile;1-(3,4-dimethylphenyl)-6-methoxyindole-3-carbonitrile;6-ethoxy-1-ethylindole-3-carbonitrile;1-ethyl-6-propan-2-yloxyindole-3-carbonitrile;6-hydroxy-1-propan-2-ylindole-3-carbonitrile;6-nitro-2-pyrrol-1-yl-1H-indole-3-carbonitrile

6-butoxy-1-ethylindole-3-carbonitrile;1-(3,4-dimethylphenyl)-6-methoxyindole-3-carbonitrile;6-ethoxy-1-ethylindole-3-carbonitrile;1-ethyl-6-propan-2-yloxyindole-3-carbonitrile;6-hydroxy-1-propan-2-ylindole-3-carbonitrile;6-nitro-2-pyrrol-1-yl-1H-indole-3-carbonitrile (PubChem CID 157400377) has the molecular formula C85H84N14O7 and a molecular weight of 1413.70 g/mol. Its IUPAC name is 6-butoxy-1-ethylindole-3-carbonitrile;1-(3,4-dimethylphenyl)-6-methoxyindole-3-carbonitrile;6-ethoxy-1-ethylindole-3-carbonitrile;1-ethyl-6-propan-2-yloxyindole-3-carbonitrile;6-hydroxy-1-propan-2-ylindole-3-carbonitrile;6-nitro-2-pyrrol-1-yl-1H-indole-3-carbonitrile.

Molecular Properties

Compound Name6-butoxy-1-ethylindole-3-carbonitrile;1-(3,4-dimethylphenyl)-6-methoxyindole-3-carbonitrile;6-ethoxy-1-ethylindole-3-carbonitrile;1-ethyl-6-propan-2-yloxyindole-3-carbonitrile;6-hydroxy-1-propan-2-ylindole-3-carbonitrile;6-nitro-2-pyrrol-1-yl-1H-indole-3-carbonitrile
PubChem CID157400377
Molecular FormulaC85H84N14O7
Molecular Weight1413.70 g/mol
Exact Mass1412.66
IUPAC Name6-butoxy-1-ethylindole-3-carbonitrile;1-(3,4-dimethylphenyl)-6-methoxyindole-3-carbonitrile;6-ethoxy-1-ethylindole-3-carbonitrile;1-ethyl-6-propan-2-yloxyindole-3-carbonitrile;6-hydroxy-1-propan-2-ylindole-3-carbonitrile;6-nitro-2-pyrrol-1-yl-1H-indole-3-carbonitrile
SMILESCC(C)n1cc(C#N)c2ccc(O)cc21.CCCCOc1ccc2c(C#N)cn(CC)c2c1.CCOc1ccc2c(C#N)cn(CC)c2c1.CCn1cc(C#N)c2ccc(OC(C)C)cc21.COc1ccc2c(C#N)cn(-c3ccc(C)c(C)c3)c2c1.N#Cc1c(-n2cccc2)[nH]c2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C18H16N2O.C15H18N2O.C14H16N2O.C13H8N4O2.C13H14N2O.C12H12N2O/c1-12-4-5-15(8-13(12)2)20-11-14(10-19)17-7-6-16(21-3)9-18(17)20;1-3-5-8-18-13-6-7-14-12(10-16)11-17(4-2)15(14)9-13;1-4-16-9-11(8-15)13-6-5-12(7-14(13)16)17-10(2)3;14-8-11-10-4-3-9(17(18)19)7-12(10)15-13(11)16-5-1-2-6-16;1-3-15-9-10(8-14)12-6-5-11(16-4-2)7-13(12)15;1-8(2)14-7-9(6-13)11-4-3-10(15)5-12(11)14/h4-9,11H,1-3H3;6-7,9,11H,3-5,8H2,1-2H3;5-7,9-10H,4H2,1-3H3;1-7,15H;5-7,9H,3-4H2,1-2H3;3-5,7-8,15H,1-2H3
InChIKeyBNBUVPJIDHVOMJ-UHFFFAOYSA-N
XLogP19.63
TPSA288.40 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds16
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001413.70
LogP ≤ 519.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_F(5)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-butoxy-1-ethylindole-3-carbonitrile;1-(3,4-dimethylphenyl)-6-methoxyindole-3-carbonitrile;6-ethoxy-1-ethylindole-3-carbonitrile;1-ethyl-6-propan-2-yloxyindole-3-carbonitrile;6-hydroxy-1-propan-2-ylindole-3-carbonitrile;6-nitro-2-pyrrol-1-yl-1H-indole-3-carbonitrile with MolForge

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Related Compounds

N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]formamide;1-ethyl-2-(4-methoxyanilino)-6-nitroindole-3-carbonitrile;1-ethyl-2-(methylamino)-6-(trifluoromethyl)indole-3-carbonitrile;6-methoxy-2-[2-(3-methoxyphenyl)ethynyl]-1H-indole-3-carbonitrile;6-methoxy-2-(2-phenylethynyl)-1H-indole-3-carbonitrile
CID 161129769
1-(3,4-dimethylphenyl)-6-methoxyindole-3-carbonitrile;6-ethoxy-1-ethylindole-3-carbonitrile;1-ethyl-6-methoxyindole-3-carbonitrile;6-hydroxy-1-propan-2-ylindole-3-carbonitrile;6-nitro-2-pyrrol-1-yl-1H-indole-3-carbonitrile
CID 157807846
6-Butoxy-1-ethylindole-3-carbonitrile;1-ethyl-6-phenylmethoxyindole-3-carbonitrile;1-ethyl-6-propan-2-yloxyindole-3-carbonitrile;1-ethyl-6-pyrazin-2-yloxyindole-3-carbonitrile;2-(4-methoxyanilino)-1-(4-methoxyphenyl)-6-nitroindole-3-carbonitrile
CID 157945598
1-(3,4-dimethylphenyl)-6-methoxyindole-3-carbonitrile;6-ethoxy-1-ethylindole-3-carbonitrile;1-ethyl-6-methoxyindole-3-carbonitrile;1-ethyl-6-propan-2-yloxyindole-3-carbonitrile;6-hydroxy-1-propan-2-ylindole-3-carbonitrile;6-nitro-2-pyrrol-1-yl-1H-indole-3-carbonitrile
CID 158777179
6-butoxy-1-ethylindole-3-carbonitrile;1-(3,4-dimethylphenyl)-6-methoxyindole-3-carbonitrile;6-ethoxy-1-ethylindole-3-carbonitrile;1-ethyl-6-phenylmethoxyindole-3-carbonitrile;1-ethyl-6-propan-2-yloxyindole-3-carbonitrile;6-hydroxy-1-propan-2-ylindole-3-carbonitrile;6-nitro-2-pyrrol-1-yl-1H-indole-3-carbonitrile
CID 159698514
6-butoxy-1-ethylindole-3-carbonitrile;3-(3,4-dimethylphenyl)-5-methoxy-3H-indene-1-carbonitrile;6-ethoxy-1-ethylindole-3-carbonitrile;1-ethyl-6-phenylmethoxyindole-3-carbonitrile;1-ethyl-6-propan-2-yloxyindole-3-carbonitrile;6-hydroxy-1-propan-2-ylindole-3-carbonitrile;6-nitro-2-pyrrol-1-yl-1H-indole-3-carbonitrile
CID 159952866
[6-acetyloxy-2-methyl-1-(4-methylphenyl)-3-nitroindol-7-yl]methyl acetate;5-[(dimethylamino)methyl]-1-(4-methoxyphenyl)-2-methyl-3-nitroindol-6-ol;1-(3,4-dimethylphenyl)-6-methoxyindole-3-carbonitrile;6-ethoxy-1-ethylindole-3-carbonitrile;1-ethyl-6-methoxyindole-3-carbonitrile;1-ethyl-6-propan-2-yloxyindole-3-carbonitrile;6-hydroxy-1-propan-2-ylindole-3-carbonitrile;2-(iodomethyl)-6-methoxy-1-(4-methoxyphenyl)-3-nitroindole;6-methoxy-1-(4-methoxyphenyl)indole-3-carbonitrile;6-nitro-2-pyrrol-1-yl-1H-indole-3-carbonitrile
CID 160778194
6-butoxy-1-ethylindole-3-carbonitrile;1-(3,4-dimethylphenyl)-6-methoxyindole-3-carbonitrile;6-ethoxy-1-ethylindole-3-carbonitrile;1-ethyl-6-phenylmethoxyindole-3-carbonitrile;1-ethyl-6-propan-2-yloxyindole-3-carbonitrile;6-nitro-2-pyrrol-1-yl-1H-indole-3-carbonitrile
CID 161055635

Frequently Asked Questions

What is the IUPAC name of 6-butoxy-1-ethylindole-3-carbonitrile;1-(3,4-dimethylphenyl)-6-methoxyindole-3-carbonitrile;6-ethoxy-1-ethylindole-3-carbonitrile;1-ethyl-6-propan-2-yloxyindole-3-carbonitrile;6-hydroxy-1-propan-2-ylindole-3-carbonitrile;6-nitro-2-pyrrol-1-yl-1H-indole-3-carbonitrile?
The IUPAC name of 6-butoxy-1-ethylindole-3-carbonitrile;1-(3,4-dimethylphenyl)-6-methoxyindole-3-carbonitrile;6-ethoxy-1-ethylindole-3-carbonitrile;1-ethyl-6-propan-2-yloxyindole-3-carbonitrile;6-hydroxy-1-propan-2-ylindole-3-carbonitrile;6-nitro-2-pyrrol-1-yl-1H-indole-3-carbonitrile (CID 157400377) is 6-butoxy-1-ethylindole-3-carbonitrile;1-(3,4-dimethylphenyl)-6-methoxyindole-3-carbonitrile;6-ethoxy-1-ethylindole-3-carbonitrile;1-ethyl-6-propan-2-yloxyindole-3-carbonitrile;6-hydroxy-1-propan-2-ylindole-3-carbonitrile;6-nitro-2-pyrrol-1-yl-1H-indole-3-carbonitrile.
What is the SMILES notation for 6-butoxy-1-ethylindole-3-carbonitrile;1-(3,4-dimethylphenyl)-6-methoxyindole-3-carbonitrile;6-ethoxy-1-ethylindole-3-carbonitrile;1-ethyl-6-propan-2-yloxyindole-3-carbonitrile;6-hydroxy-1-propan-2-ylindole-3-carbonitrile;6-nitro-2-pyrrol-1-yl-1H-indole-3-carbonitrile?
The canonical SMILES for 6-butoxy-1-ethylindole-3-carbonitrile;1-(3,4-dimethylphenyl)-6-methoxyindole-3-carbonitrile;6-ethoxy-1-ethylindole-3-carbonitrile;1-ethyl-6-propan-2-yloxyindole-3-carbonitrile;6-hydroxy-1-propan-2-ylindole-3-carbonitrile;6-nitro-2-pyrrol-1-yl-1H-indole-3-carbonitrile is CC(C)n1cc(C#N)c2ccc(O)cc21.CCCCOc1ccc2c(C#N)cn(CC)c2c1.CCOc1ccc2c(C#N)cn(CC)c2c1.CCn1cc(C#N)c2ccc(OC(C)C)cc21.COc1ccc2c(C#N)cn(-c3ccc(C)c(C)c3)c2c1.N#Cc1c(-n2cccc2)[nH]c2cc([N+](=O)[O-])ccc12.
What is the InChIKey of 6-butoxy-1-ethylindole-3-carbonitrile;1-(3,4-dimethylphenyl)-6-methoxyindole-3-carbonitrile;6-ethoxy-1-ethylindole-3-carbonitrile;1-ethyl-6-propan-2-yloxyindole-3-carbonitrile;6-hydroxy-1-propan-2-ylindole-3-carbonitrile;6-nitro-2-pyrrol-1-yl-1H-indole-3-carbonitrile?
The InChIKey is BNBUVPJIDHVOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O.C15H18N2O.C14H16N2O.C13H8N4O2.C13H14N2O.C12H12N2O/c1-12-4-5-15(8-13(12)2)20-11-14(10-19)17-7-6-16(21-3)9-18(17)20;1-3-5-8-18-13-6-7-14-12(10-16)11-17(4-2)15(14)9-13;1-4-16-9-11(8-15)13-6-5-12(7-14(13)16)17-10(2)3;14-8-11-10-4-3-9(17(18)19)7-12(10)15-13(11)16-5-1-2-6-16;1-3-15-9-10(8-14)12-6-5-11(16-4-2)7-13(12)15;1-8(2)14-7-9(6-13)11-4-3-10(15)5-12(11)14/h4-9,11H,1-3H3;6-7,9,11H,3-5,8H2,1-2H3;5-7,9-10H,4H2,1-3H3;1-7,15H;5-7,9H,3-4H2,1-2H3;3-5,7-8,15H,1-2H3.
What are the key properties of 6-butoxy-1-ethylindole-3-carbonitrile;1-(3,4-dimethylphenyl)-6-methoxyindole-3-carbonitrile;6-ethoxy-1-ethylindole-3-carbonitrile;1-ethyl-6-propan-2-yloxyindole-3-carbonitrile;6-hydroxy-1-propan-2-ylindole-3-carbonitrile;6-nitro-2-pyrrol-1-yl-1H-indole-3-carbonitrile?
6-butoxy-1-ethylindole-3-carbonitrile;1-(3,4-dimethylphenyl)-6-methoxyindole-3-carbonitrile;6-ethoxy-1-ethylindole-3-carbonitrile;1-ethyl-6-propan-2-yloxyindole-3-carbonitrile;6-hydroxy-1-propan-2-ylindole-3-carbonitrile;6-nitro-2-pyrrol-1-yl-1H-indole-3-carbonitrile has a molecular weight of 1413.70 g/mol, XLogP of 19.63, 16 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butoxy-1-ethylindole-3-carbonitrile;1-(3,4-dimethylphenyl)-6-methoxyindole-3-carbonitrile;6-ethoxy-1-ethylindole-3-carbonitrile;1-ethyl-6-propan-2-yloxyindole-3-carbonitrile;6-hydroxy-1-propan-2-ylindole-3-carbonitrile;6-nitro-2-pyrrol-1-yl-1H-indole-3-carbonitrile is sourced from PubChem (CID 157400377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).