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

IUPAC1-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
SMILESCC(=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
InChIInChI=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
InChIKeyLBFSLRPGIIVOSM-UHFFFAOYSA-N
MW1584.25 g/mol
LogP27.45
Rot. Bonds6

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 Name1-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 CID159300195
Molecular FormulaC105H130N8O5
Molecular Weight1584.25 g/mol
Exact Mass1583.02
IUPAC Name1-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
SMILESCC(=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
InChIInChI=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
InChIKeyLBFSLRPGIIVOSM-UHFFFAOYSA-N
XLogP27.45
TPSA171.41 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms118
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001584.25
LogP ≤ 527.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

6-tert-butyl-5-ethyl-1H-indole;(6-tert-butyl-1H-indol-5-yl)-piperidin-1-ylmethanone;6-tert-butyl-N-(2-methylpropyl)-1H-indole-5-carboxamide;6-tert-butyl-5-(trifluoromethyl)-1H-indole;5,6-ditert-butyl-1H-indole;ethyl 6-tert-butyl-1H-indole-5-carboxylate
CID 158131649
methyl 5-amino-3-[1,2,2-tris(5-amino-1H-indol-3-yl)-1-phenylethyl]-1H-indole-4-carboxylate
CID 54102949
[5-[3-(dimethylamino)propylcarbamoyl]-6-[[3-[3-(dimethylamino)propylcarbamoyl]-6-(4-methyl-1H-indole-3-carbonyl)oxybicyclo[2.2.2]octane-2-carbonyl]carbamoyl]-2-bicyclo[2.2.2]octanyl] 4-methyl-1H-indole-3-carboxylate
CID 68138080
[4-[1-(6-cyano-1H-indol-3-yl)propyl]-3-(4-methyl-2-phenylmethoxycarbonylphenyl)benzoyl]-methylcarbamic acid
CID 69200452
Benzyl 2-[2-[(6-cyano-1-ethylindol-3-yl)methyl]-5-[[2-(ethylamino)-2-oxoethyl]carbamoyl]phenyl]-5-methylbenzoate
CID 69201933
benzyl 2-[2-[1-(6-cyano-1H-indol-3-yl)propyl]-5-[[2-(ethylamino)-2-oxoethyl]carbamoyl]phenyl]-5-methylbenzoate
CID 69201935
2'-(6-Cyano-1-ethyl-1h-indol-3-ylmethyl)-4-methyl-5'-[(pyridin-3-ylmethyl)-carbamoyl]-biphenyl-2-carboxylic acid benzyl ester
CID 69202151
benzyl 2-[2-[1-(6-cyano-1H-indol-3-yl)propyl]-5-(pyridin-3-ylmethylcarbamoyl)phenyl]-5-methylbenzoate
CID 69202153
benzyl 2-[2-[1-(6-cyano-1H-indol-3-yl)propyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]phenyl]-5-methylbenzoate
CID 69202156
6-(dimethylamino)-3,3-bis(9-ethylcarbazol-3-yl)-2-benzofuran-1-one;6-(dimethylamino)-3,3-bis(2-phenyl-1H-indol-3-yl)-2-benzofuran-1-one
CID 88388926
methyl 2-(2-aminoethyl)-1-ethylindole-4-carboxylate;methyl 5-ethyl-1-oxo-3,4-dihydro-2H-pyrido[4,3-b]indole-9-carboxylate;methyl 5-ethyl-1-oxo-2H-pyrido[4,3-b]indole-9-carboxylate;methyl 1-ethyl-2-[(E)-prop-1-enyl]indole-4-carboxylate
CID 91606571
[5-(4-methoxycarbonyl-3-pyridinyl)-7H-benzo[c]carbazol-3-yl]methyl 2-(7H-benzo[c]carbazol-5-yl)pyridine-3-carboxylate
CID 134361333

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).