1-benzyl-6-tert-butylindole;6-tert-butyl-1H-indole-2-carbonitrile;1-(6-tert-butylindol-1-yl)ethanone;6-tert-butyl-1-methylindole;2,6-ditert-butyl-1H-indole;ethyl 6-tert-butyl-1H-indole-4-carboxylate;ethyl 6-tert-butyl-1H-indole-7-carboxylate

C₁₀₅H₁₃₀N₈O₅ — CID 159300195

About 1-benzyl-6-tert-butylindole;6-tert-butyl-1H-indole-2-carbonitrile;1-(6-tert-butylindol-1-yl)ethanone;6-tert-butyl-1-methylindole;2,6-ditert-butyl-1H-indole;ethyl 6-tert-butyl-1H-indole-4-carboxylate;ethyl 6-tert-butyl-1H-indole-7-carboxylate

1-benzyl-6-tert-butylindole;6-tert-butyl-1H-indole-2-carbonitrile;1-(6-tert-butylindol-1-yl)ethanone;6-tert-butyl-1-methylindole;2,6-ditert-butyl-1H-indole;ethyl 6-tert-butyl-1H-indole-4-carboxylate;ethyl 6-tert-butyl-1H-indole-7-carboxylate (PubChem CID 159300195) has the molecular formula C₁₀₅H₁₃₀N₈O₅ and a molecular weight of 1584.25 g/mol. Its IUPAC name is 1-benzyl-6-tert-butylindole;6-tert-butyl-1H-indole-2-carbonitrile;1-(6-tert-butylindol-1-yl)ethanone;6-tert-butyl-1-methylindole;2,6-ditert-butyl-1H-indole;ethyl 6-tert-butyl-1H-indole-4-carboxylate;ethyl 6-tert-butyl-1H-indole-7-carboxylate.

Molecular Properties

• Compound Name: 1-benzyl-6-tert-butylindole;6-tert-butyl-1H-indole-2-carbonitrile;1-(6-tert-butylindol-1-yl)ethanone;6-tert-butyl-1-methylindole;2,6-ditert-butyl-1H-indole;ethyl 6-tert-butyl-1H-indole-4-carboxylate;ethyl 6-tert-butyl-1H-indole-7-carboxylate
• PubChem CID: 159300195
• Molecular Formula: C₁₀₅H₁₃₀N₈O₅
• Molecular Weight: 1584.25 g/mol
• Exact Mass: 1583.02
• IUPAC Name: 1-benzyl-6-tert-butylindole;6-tert-butyl-1H-indole-2-carbonitrile;1-(6-tert-butylindol-1-yl)ethanone;6-tert-butyl-1-methylindole;2,6-ditert-butyl-1H-indole;ethyl 6-tert-butyl-1H-indole-4-carboxylate;ethyl 6-tert-butyl-1H-indole-7-carboxylate
• SMILES: CC(=O)n1ccc2ccc(C(C)(C)C)cc21.CC(C)(C)c1ccc2cc(C#N)[nH]c2c1.CC(C)(C)c1ccc2cc(C(C)(C)C)[nH]c2c1.CC(C)(C)c1ccc2ccn(Cc3ccccc3)c2c1.CCOC(=O)c1c(C(C)(C)C)ccc2cc[nH]c12.CCOC(=O)c1cc(C(C)(C)C)cc2[nH]ccc12.Cn1ccc2ccc(C(C)(C)C)cc21
• InChI: InChI=1S/C19H21N.C16H23N.2C15H19NO2.C14H17NO.C13H14N2.C13H17N/c1-19(2,3)17-10-9-16-11-12-20(18(16)13-17)14-15-7-5-4-6-8-15;1-15(2,3)12-8-7-11-9-14(16(4,5)6)17-13(11)10-12;1-5-18-14(17)12-8-10(15(2,3)4)9-13-11(12)6-7-16-13;1-5-18-14(17)12-11(15(2,3)4)7-6-10-8-9-16-13(10)12;1-10(16)15-8-7-11-5-6-12(9-13(11)15)14(2,3)4;1-13(2,3)10-5-4-9-6-11(8-14)15-12(9)7-10;1-13(2,3)11-6-5-10-7-8-14(4)12(10)9-11/h4-13H,14H2,1-3H3;7-10,17H,1-6H3;2*6-9,16H,5H2,1-4H3;5-9H,1-4H3;4-7,15H,1-3H3;5-9H,1-4H3
• InChIKey: LBFSLRPGIIVOSM-UHFFFAOYSA-N
• XLogP: 27.45
• TPSA: 171.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1584.25
LogP ≤ 5	27.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-6-tert-butylindole;6-tert-butyl-1H-indole-2-carbonitrile;1-(6-tert-butylindol-1-yl)ethanone;6-tert-butyl-1-methylindole;2,6-ditert-butyl-1H-indole;ethyl 6-tert-butyl-1H-indole-4-carboxylate;ethyl 6-tert-butyl-1H-indole-7-carboxylate?

The IUPAC name of 1-benzyl-6-tert-butylindole;6-tert-butyl-1H-indole-2-carbonitrile;1-(6-tert-butylindol-1-yl)ethanone;6-tert-butyl-1-methylindole;2,6-ditert-butyl-1H-indole;ethyl 6-tert-butyl-1H-indole-4-carboxylate;ethyl 6-tert-butyl-1H-indole-7-carboxylate (CID 159300195) is 1-benzyl-6-tert-butylindole;6-tert-butyl-1H-indole-2-carbonitrile;1-(6-tert-butylindol-1-yl)ethanone;6-tert-butyl-1-methylindole;2,6-ditert-butyl-1H-indole;ethyl 6-tert-butyl-1H-indole-4-carboxylate;ethyl 6-tert-butyl-1H-indole-7-carboxylate.

What is the SMILES notation for 1-benzyl-6-tert-butylindole;6-tert-butyl-1H-indole-2-carbonitrile;1-(6-tert-butylindol-1-yl)ethanone;6-tert-butyl-1-methylindole;2,6-ditert-butyl-1H-indole;ethyl 6-tert-butyl-1H-indole-4-carboxylate;ethyl 6-tert-butyl-1H-indole-7-carboxylate?

The canonical SMILES for 1-benzyl-6-tert-butylindole;6-tert-butyl-1H-indole-2-carbonitrile;1-(6-tert-butylindol-1-yl)ethanone;6-tert-butyl-1-methylindole;2,6-ditert-butyl-1H-indole;ethyl 6-tert-butyl-1H-indole-4-carboxylate;ethyl 6-tert-butyl-1H-indole-7-carboxylate is CC(=O)n1ccc2ccc(C(C)(C)C)cc21.CC(C)(C)c1ccc2cc(C#N)[nH]c2c1.CC(C)(C)c1ccc2cc(C(C)(C)C)[nH]c2c1.CC(C)(C)c1ccc2ccn(Cc3ccccc3)c2c1.CCOC(=O)c1c(C(C)(C)C)ccc2cc[nH]c12.CCOC(=O)c1cc(C(C)(C)C)cc2[nH]ccc12.Cn1ccc2ccc(C(C)(C)C)cc21.

What is the InChIKey of 1-benzyl-6-tert-butylindole;6-tert-butyl-1H-indole-2-carbonitrile;1-(6-tert-butylindol-1-yl)ethanone;6-tert-butyl-1-methylindole;2,6-ditert-butyl-1H-indole;ethyl 6-tert-butyl-1H-indole-4-carboxylate;ethyl 6-tert-butyl-1H-indole-7-carboxylate?

The InChIKey is LBFSLRPGIIVOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N.C16H23N.2C15H19NO2.C14H17NO.C13H14N2.C13H17N/c1-19(2,3)17-10-9-16-11-12-20(18(16)13-17)14-15-7-5-4-6-8-15;1-15(2,3)12-8-7-11-9-14(16(4,5)6)17-13(11)10-12;1-5-18-14(17)12-8-10(15(2,3)4)9-13-11(12)6-7-16-13;1-5-18-14(17)12-11(15(2,3)4)7-6-10-8-9-16-13(10)12;1-10(16)15-8-7-11-5-6-12(9-13(11)15)14(2,3)4;1-13(2,3)10-5-4-9-6-11(8-14)15-12(9)7-10;1-13(2,3)11-6-5-10-7-8-14(4)12(10)9-11/h4-13H,14H2,1-3H3;7-10,17H,1-6H3;2*6-9,16H,5H2,1-4H3;5-9H,1-4H3;4-7,15H,1-3H3;5-9H,1-4H3.

What are the key properties of 1-benzyl-6-tert-butylindole;6-tert-butyl-1H-indole-2-carbonitrile;1-(6-tert-butylindol-1-yl)ethanone;6-tert-butyl-1-methylindole;2,6-ditert-butyl-1H-indole;ethyl 6-tert-butyl-1H-indole-4-carboxylate;ethyl 6-tert-butyl-1H-indole-7-carboxylate?

1-benzyl-6-tert-butylindole;6-tert-butyl-1H-indole-2-carbonitrile;1-(6-tert-butylindol-1-yl)ethanone;6-tert-butyl-1-methylindole;2,6-ditert-butyl-1H-indole;ethyl 6-tert-butyl-1H-indole-4-carboxylate;ethyl 6-tert-butyl-1H-indole-7-carboxylate has a molecular weight of 1584.25 g/mol, XLogP of 27.45, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-6-tert-butylindole;6-tert-butyl-1H-indole-2-carbonitrile;1-(6-tert-butylindol-1-yl)ethanone;6-tert-butyl-1-methylindole;2,6-ditert-butyl-1H-indole;ethyl 6-tert-butyl-1H-indole-4-carboxylate;ethyl 6-tert-butyl-1H-indole-7-carboxylate is sourced from PubChem (CID 159300195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159300195 — identifiers, structure, computed properties (public domain)

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