3-butan-2-yl-6-tert-butyl-1H-indole;6-tert-butyl-3-(2-ethoxyethyl)-1H-indole;6-tert-butyl-1H-indole-2-carbonitrile;6-tert-butyl-2-methyl-1H-indole;2,6-ditert-butyl-1H-indole;ethyl 6-tert-butyl-1H-indole-4-carboxylate;ethyl 6-tert-butyl-1H-indole-7-carboxylate;ethyl 2-(6-tert-butyl-1H-indol-3-yl)acetate

C120H159N9O7 — CID 158336349

IUPAC3-butan-2-yl-6-tert-butyl-1H-indole;6-tert-butyl-3-(2-ethoxyethyl)-1H-indole;6-tert-butyl-1H-indole-2-carbonitrile;6-tert-butyl-2-methyl-1H-indole;2,6-ditert-butyl-1H-indole;ethyl 6-tert-butyl-1H-indole-4-carboxylate;ethyl 6-tert-butyl-1H-indole-7-carboxylate;ethyl 2-(6-tert-butyl-1H-indol-3-yl)acetate
SMILESCC(C)(C)c1ccc2cc(C#N)[nH]c2c1.CC(C)(C)c1ccc2cc(C(C)(C)C)[nH]c2c1.CCC(C)c1c[nH]c2cc(C(C)(C)C)ccc12.CCOC(=O)Cc1c[nH]c2cc(C(C)(C)C)ccc12.CCOC(=O)c1c(C(C)(C)C)ccc2cc[nH]c12.CCOC(=O)c1cc(C(C)(C)C)cc2[nH]ccc12.CCOCCc1c[nH]c2cc(C(C)(C)C)ccc12.Cc1cc2ccc(C(C)(C)C)cc2[nH]1
InChIInChI=1S/C16H21NO2.C16H23NO.2C16H23N.2C15H19NO2.C13H14N2.C13H17N/c1-5-19-15(18)8-11-10-17-14-9-12(16(2,3)4)6-7-13(11)14;1-5-18-9-8-12-11-17-15-10-13(16(2,3)4)6-7-14(12)15;1-15(2,3)12-8-7-11-9-14(16(4,5)6)17-13(11)10-12;1-6-11(2)14-10-17-15-9-12(16(3,4)5)7-8-13(14)15;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;1-13(2,3)10-5-4-9-6-11(8-14)15-12(9)7-10;1-9-7-10-5-6-11(13(2,3)4)8-12(10)14-9/h6-7,9-10,17H,5,8H2,1-4H3;6-7,10-11,17H,5,8-9H2,1-4H3;7-10,17H,1-6H3;7-11,17H,6H2,1-5H3;2*6-9,16H,5H2,1-4H3;4-7,15H,1-3H3;5-8,14H,1-4H3
InChIKeyGQPYVFGVYODZBP-UHFFFAOYSA-N
MW1839.65 g/mol
LogP31.75
Rot. Bonds13

About 3-butan-2-yl-6-tert-butyl-1H-indole;6-tert-butyl-3-(2-ethoxyethyl)-1H-indole;6-tert-butyl-1H-indole-2-carbonitrile;6-tert-butyl-2-methyl-1H-indole;2,6-ditert-butyl-1H-indole;ethyl 6-tert-butyl-1H-indole-4-carboxylate;ethyl 6-tert-butyl-1H-indole-7-carboxylate;ethyl 2-(6-tert-butyl-1H-indol-3-yl)acetate

3-butan-2-yl-6-tert-butyl-1H-indole;6-tert-butyl-3-(2-ethoxyethyl)-1H-indole;6-tert-butyl-1H-indole-2-carbonitrile;6-tert-butyl-2-methyl-1H-indole;2,6-ditert-butyl-1H-indole;ethyl 6-tert-butyl-1H-indole-4-carboxylate;ethyl 6-tert-butyl-1H-indole-7-carboxylate;ethyl 2-(6-tert-butyl-1H-indol-3-yl)acetate (PubChem CID 158336349) has the molecular formula C120H159N9O7 and a molecular weight of 1839.65 g/mol. Its IUPAC name is 3-butan-2-yl-6-tert-butyl-1H-indole;6-tert-butyl-3-(2-ethoxyethyl)-1H-indole;6-tert-butyl-1H-indole-2-carbonitrile;6-tert-butyl-2-methyl-1H-indole;2,6-ditert-butyl-1H-indole;ethyl 6-tert-butyl-1H-indole-4-carboxylate;ethyl 6-tert-butyl-1H-indole-7-carboxylate;ethyl 2-(6-tert-butyl-1H-indol-3-yl)acetate.

Molecular Properties

Compound Name3-butan-2-yl-6-tert-butyl-1H-indole;6-tert-butyl-3-(2-ethoxyethyl)-1H-indole;6-tert-butyl-1H-indole-2-carbonitrile;6-tert-butyl-2-methyl-1H-indole;2,6-ditert-butyl-1H-indole;ethyl 6-tert-butyl-1H-indole-4-carboxylate;ethyl 6-tert-butyl-1H-indole-7-carboxylate;ethyl 2-(6-tert-butyl-1H-indol-3-yl)acetate
PubChem CID158336349
Molecular FormulaC120H159N9O7
Molecular Weight1839.65 g/mol
Exact Mass1838.24
IUPAC Name3-butan-2-yl-6-tert-butyl-1H-indole;6-tert-butyl-3-(2-ethoxyethyl)-1H-indole;6-tert-butyl-1H-indole-2-carbonitrile;6-tert-butyl-2-methyl-1H-indole;2,6-ditert-butyl-1H-indole;ethyl 6-tert-butyl-1H-indole-4-carboxylate;ethyl 6-tert-butyl-1H-indole-7-carboxylate;ethyl 2-(6-tert-butyl-1H-indol-3-yl)acetate
SMILESCC(C)(C)c1ccc2cc(C#N)[nH]c2c1.CC(C)(C)c1ccc2cc(C(C)(C)C)[nH]c2c1.CCC(C)c1c[nH]c2cc(C(C)(C)C)ccc12.CCOC(=O)Cc1c[nH]c2cc(C(C)(C)C)ccc12.CCOC(=O)c1c(C(C)(C)C)ccc2cc[nH]c12.CCOC(=O)c1cc(C(C)(C)C)cc2[nH]ccc12.CCOCCc1c[nH]c2cc(C(C)(C)C)ccc12.Cc1cc2ccc(C(C)(C)C)cc2[nH]1
InChIInChI=1S/C16H21NO2.C16H23NO.2C16H23N.2C15H19NO2.C13H14N2.C13H17N/c1-5-19-15(18)8-11-10-17-14-9-12(16(2,3)4)6-7-13(11)14;1-5-18-9-8-12-11-17-15-10-13(16(2,3)4)6-7-14(12)15;1-15(2,3)12-8-7-11-9-14(16(4,5)6)17-13(11)10-12;1-6-11(2)14-10-17-15-9-12(16(3,4)5)7-8-13(14)15;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;1-13(2,3)10-5-4-9-6-11(8-14)15-12(9)7-10;1-9-7-10-5-6-11(13(2,3)4)8-12(10)14-9/h6-7,9-10,17H,5,8H2,1-4H3;6-7,10-11,17H,5,8-9H2,1-4H3;7-10,17H,1-6H3;7-11,17H,6H2,1-5H3;2*6-9,16H,5H2,1-4H3;4-7,15H,1-3H3;5-8,14H,1-4H3
InChIKeyGQPYVFGVYODZBP-UHFFFAOYSA-N
XLogP31.75
TPSA238.24 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001839.65
LogP ≤ 531.75
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-butan-2-yl-6-tert-butyl-1H-indole;6-tert-butyl-3-(2-ethoxyethyl)-1H-indole;6-tert-butyl-1H-indole-2-carbonitrile;6-tert-butyl-2-methyl-1H-indole;2,6-ditert-butyl-1H-indole;ethyl 6-tert-butyl-1H-indole-4-carboxylate;ethyl 6-tert-butyl-1H-indole-7-carboxylate;ethyl 2-(6-tert-butyl-1H-indol-3-yl)acetate 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
ethyl 2-[3-ethoxycarbonyl-4-phenyl-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]-4-phenyl-5-(1H-pyrrol-2-yl)-1H-pyrrole-3-carboxylate
CID 168304853
Methyl 1-(1H-indol-3-yl)-9H-carbazole-4-carboxylate
CID 71380129
methyl 5-amino-3-[1,2,2-tris(5-amino-1H-indol-3-yl)-1-phenylethyl]-1H-indole-4-carboxylate
CID 54102949
[(2S)-5-[[2-amino-2-(1H-indol-3-yl)acetyl]oxymethyl]-2-[3-[(1R)-3-[[2-amino-2-(1H-indol-3-yl)acetyl]oxymethyl]-5-[[2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-(benzoyloxymethyl)cyclopentyl]cyclopentyl]-3-[[2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]cyclopentyl]methyl benzoate
CID 59034275
benzyl 2-[2-[1-(6-cyano-1H-indol-3-yl)propyl]-5-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-5-methylbenzoate
CID 69202091
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
9,16-ditert-butyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene;9,16-ditert-butyl-3-phenyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene;methyl 9,16-ditert-butyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene-4-carboxylate;methyl (Z)-3-(2,7-ditert-butylpyren-4-yl)-2-methylprop-2-enoate
CID 91430925
benzyl 2-[1-(6-cyano-1H-indol-3-yl)propyl]-3-methyl-6-phenylbenzoate
CID 91491608
[5-(4-methoxycarbonyl-3-pyridinyl)-7H-benzo[c]carbazol-3-yl]methyl 2-(7H-benzo[c]carbazol-5-yl)pyridine-3-carboxylate
CID 134361333
methyl 5-[3-(3-formyl-1H-indole-2-carbonyl)-1H-indol-5-yl]-2-[1-[5-[2-(1H-indol-3-ylmethyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-1H-indole-3-carboxylate
CID 146186235
2-[1-[6-[[3-formyl-2-[1-(1H-indol-3-yl)ethyl]-1H-indol-5-yl]methyl]-1H-indol-3-yl]ethyl]-1H-indole-3-carboxylic acid
CID 146186252

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-6-tert-butyl-1H-indole;6-tert-butyl-3-(2-ethoxyethyl)-1H-indole;6-tert-butyl-1H-indole-2-carbonitrile;6-tert-butyl-2-methyl-1H-indole;2,6-ditert-butyl-1H-indole;ethyl 6-tert-butyl-1H-indole-4-carboxylate;ethyl 6-tert-butyl-1H-indole-7-carboxylate;ethyl 2-(6-tert-butyl-1H-indol-3-yl)acetate?
The IUPAC name of 3-butan-2-yl-6-tert-butyl-1H-indole;6-tert-butyl-3-(2-ethoxyethyl)-1H-indole;6-tert-butyl-1H-indole-2-carbonitrile;6-tert-butyl-2-methyl-1H-indole;2,6-ditert-butyl-1H-indole;ethyl 6-tert-butyl-1H-indole-4-carboxylate;ethyl 6-tert-butyl-1H-indole-7-carboxylate;ethyl 2-(6-tert-butyl-1H-indol-3-yl)acetate (CID 158336349) is 3-butan-2-yl-6-tert-butyl-1H-indole;6-tert-butyl-3-(2-ethoxyethyl)-1H-indole;6-tert-butyl-1H-indole-2-carbonitrile;6-tert-butyl-2-methyl-1H-indole;2,6-ditert-butyl-1H-indole;ethyl 6-tert-butyl-1H-indole-4-carboxylate;ethyl 6-tert-butyl-1H-indole-7-carboxylate;ethyl 2-(6-tert-butyl-1H-indol-3-yl)acetate.
What is the SMILES notation for 3-butan-2-yl-6-tert-butyl-1H-indole;6-tert-butyl-3-(2-ethoxyethyl)-1H-indole;6-tert-butyl-1H-indole-2-carbonitrile;6-tert-butyl-2-methyl-1H-indole;2,6-ditert-butyl-1H-indole;ethyl 6-tert-butyl-1H-indole-4-carboxylate;ethyl 6-tert-butyl-1H-indole-7-carboxylate;ethyl 2-(6-tert-butyl-1H-indol-3-yl)acetate?
The canonical SMILES for 3-butan-2-yl-6-tert-butyl-1H-indole;6-tert-butyl-3-(2-ethoxyethyl)-1H-indole;6-tert-butyl-1H-indole-2-carbonitrile;6-tert-butyl-2-methyl-1H-indole;2,6-ditert-butyl-1H-indole;ethyl 6-tert-butyl-1H-indole-4-carboxylate;ethyl 6-tert-butyl-1H-indole-7-carboxylate;ethyl 2-(6-tert-butyl-1H-indol-3-yl)acetate is CC(C)(C)c1ccc2cc(C#N)[nH]c2c1.CC(C)(C)c1ccc2cc(C(C)(C)C)[nH]c2c1.CCC(C)c1c[nH]c2cc(C(C)(C)C)ccc12.CCOC(=O)Cc1c[nH]c2cc(C(C)(C)C)ccc12.CCOC(=O)c1c(C(C)(C)C)ccc2cc[nH]c12.CCOC(=O)c1cc(C(C)(C)C)cc2[nH]ccc12.CCOCCc1c[nH]c2cc(C(C)(C)C)ccc12.Cc1cc2ccc(C(C)(C)C)cc2[nH]1.
What is the InChIKey of 3-butan-2-yl-6-tert-butyl-1H-indole;6-tert-butyl-3-(2-ethoxyethyl)-1H-indole;6-tert-butyl-1H-indole-2-carbonitrile;6-tert-butyl-2-methyl-1H-indole;2,6-ditert-butyl-1H-indole;ethyl 6-tert-butyl-1H-indole-4-carboxylate;ethyl 6-tert-butyl-1H-indole-7-carboxylate;ethyl 2-(6-tert-butyl-1H-indol-3-yl)acetate?
The InChIKey is GQPYVFGVYODZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2.C16H23NO.2C16H23N.2C15H19NO2.C13H14N2.C13H17N/c1-5-19-15(18)8-11-10-17-14-9-12(16(2,3)4)6-7-13(11)14;1-5-18-9-8-12-11-17-15-10-13(16(2,3)4)6-7-14(12)15;1-15(2,3)12-8-7-11-9-14(16(4,5)6)17-13(11)10-12;1-6-11(2)14-10-17-15-9-12(16(3,4)5)7-8-13(14)15;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;1-13(2,3)10-5-4-9-6-11(8-14)15-12(9)7-10;1-9-7-10-5-6-11(13(2,3)4)8-12(10)14-9/h6-7,9-10,17H,5,8H2,1-4H3;6-7,10-11,17H,5,8-9H2,1-4H3;7-10,17H,1-6H3;7-11,17H,6H2,1-5H3;2*6-9,16H,5H2,1-4H3;4-7,15H,1-3H3;5-8,14H,1-4H3.
What are the key properties of 3-butan-2-yl-6-tert-butyl-1H-indole;6-tert-butyl-3-(2-ethoxyethyl)-1H-indole;6-tert-butyl-1H-indole-2-carbonitrile;6-tert-butyl-2-methyl-1H-indole;2,6-ditert-butyl-1H-indole;ethyl 6-tert-butyl-1H-indole-4-carboxylate;ethyl 6-tert-butyl-1H-indole-7-carboxylate;ethyl 2-(6-tert-butyl-1H-indol-3-yl)acetate?
3-butan-2-yl-6-tert-butyl-1H-indole;6-tert-butyl-3-(2-ethoxyethyl)-1H-indole;6-tert-butyl-1H-indole-2-carbonitrile;6-tert-butyl-2-methyl-1H-indole;2,6-ditert-butyl-1H-indole;ethyl 6-tert-butyl-1H-indole-4-carboxylate;ethyl 6-tert-butyl-1H-indole-7-carboxylate;ethyl 2-(6-tert-butyl-1H-indol-3-yl)acetate has a molecular weight of 1839.65 g/mol, XLogP of 31.75, 13 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-6-tert-butyl-1H-indole;6-tert-butyl-3-(2-ethoxyethyl)-1H-indole;6-tert-butyl-1H-indole-2-carbonitrile;6-tert-butyl-2-methyl-1H-indole;2,6-ditert-butyl-1H-indole;ethyl 6-tert-butyl-1H-indole-4-carboxylate;ethyl 6-tert-butyl-1H-indole-7-carboxylate;ethyl 2-(6-tert-butyl-1H-indol-3-yl)acetate is sourced from PubChem (CID 158336349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).