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

C103H100N16O8 — CID 159698514

About 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

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 (PubChem CID 159698514) has the molecular formula C103H100N16O8 and a molecular weight of 1690.04 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-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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 159698514
• Molecular Formula: C103H100N16O8
• Molecular Weight: 1690.04 g/mol
• Exact Mass: 1688.79
• IUPAC Name: 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
• SMILES: 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.CCn1cc(C#N)c2ccc(OCc3ccccc3)cc21.COc1ccc2c(C#N)cn(-c3ccc(C)c(C)c3)c2c1.N#Cc1c(-n2cccc2)[nH]c2cc([N+](=O)[O-])ccc12
• InChI: InChI=1S/2C18H16N2O.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;1-2-20-12-15(11-19)17-9-8-16(10-18(17)20)21-13-14-6-4-3-5-7-14;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;3-10,12H,2,13H2,1H3;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
• InChIKey: MXIAJSAICIRTON-UHFFFAOYSA-N
• XLogP: 23.74
• TPSA: 326.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 20
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1690.04
LogP ≤ 5	23.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

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'}

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-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?

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-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) is 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.

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-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?

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-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 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.CCn1cc(C#N)c2ccc(OCc3ccccc3)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-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?

The InChIKey is MXIAJSAICIRTON-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H16N2O.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;1-2-20-12-15(11-19)17-9-8-16(10-18(17)20)21-13-14-6-4-3-5-7-14;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;3-10,12H,2,13H2,1H3;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-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?

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 has a molecular weight of 1690.04 g/mol, XLogP of 23.74, 20 rotatable bonds, 2 hydrogen bond donors, and 22 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-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 is sourced from PubChem (CID 159698514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).