3-butan-2-yl-6-tert-butyl-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;methane

C106H144N8O6 — CID 159675757

IUPAC3-butan-2-yl-6-tert-butyl-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;methane
SMILESC.C.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.Cc1cc2ccc(C(C)(C)C)cc2[nH]1
InChIInChI=1S/C16H21NO2.2C16H23N.2C15H19NO2.C13H14N2.C13H17N.2CH4/c1-5-19-15(18)8-11-10-17-14-9-12(16(2,3)4)6-7-13(11)14;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;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;2*1H4
InChIKeyMUOQOJXTIJPBFU-UHFFFAOYSA-N
MW1626.37 g/mol
LogP28.98
Rot. Bonds9

About 3-butan-2-yl-6-tert-butyl-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;methane

3-butan-2-yl-6-tert-butyl-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;methane (PubChem CID 159675757) has the molecular formula C106H144N8O6 and a molecular weight of 1626.37 g/mol. Its IUPAC name is 3-butan-2-yl-6-tert-butyl-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;methane.

Molecular Properties

Compound Name3-butan-2-yl-6-tert-butyl-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;methane
PubChem CID159675757
Molecular FormulaC106H144N8O6
Molecular Weight1626.37 g/mol
Exact Mass1625.12
IUPAC Name3-butan-2-yl-6-tert-butyl-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;methane
SMILESC.C.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.Cc1cc2ccc(C(C)(C)C)cc2[nH]1
InChIInChI=1S/C16H21NO2.2C16H23N.2C15H19NO2.C13H14N2.C13H17N.2CH4/c1-5-19-15(18)8-11-10-17-14-9-12(16(2,3)4)6-7-13(11)14;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;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;2*1H4
InChIKeyMUOQOJXTIJPBFU-UHFFFAOYSA-N
XLogP28.98
TPSA213.22 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001626.37
LogP ≤ 528.98
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-butan-2-yl-6-tert-butyl-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;methane with MolForge

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Launch Full Analysis

Related Compounds

ethyl 6-(2-methylbutan-2-yl)-1H-indole-7-carboxylate
CID 70866496
3-butan-2-yl-6-tert-butyl-1H-indole;tert-butyl N-[2-(6-tert-butyl-1H-indol-3-yl)ethyl]carbamate;6-tert-butyl-3-cyclopentyl-1H-indole;6-tert-butyl-3-(2-ethoxyethyl)-1H-indole;6-tert-butyl-3-propan-2-yl-1H-indole;3,6-ditert-butyl-1H-indole;ethyl 2-(6-tert-butyl-1H-indol-3-yl)acetate
CID 162215111
ethyl 6-tert-butyl-3-cyano-2-oxo-1H-pyridine-4-carboxylate
CID 2781757
ethyl 6-amino-1H-indole-4-carboxylate
CID 53435938
ethyl 6-pentan-2-yl-1H-indole-5-carboxylate
CID 135224226
ethyl 6-benzoyl-1H-indole-4-carboxylate
CID 135007756
ethyl 2-[6-(trideuteriomethoxy)-1H-indol-3-yl]acetate
CID 168930983
ethyl 2-[4-tert-butyl-2-(2-ethoxy-2-oxoethyl)phenyl]acetate
CID 140674164
tert-butyl 6-tert-butyl-1H-indole-3-carboxylate
CID 70065899
ethyl 2-cyano-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylate
CID 134673857
ethyl 2-cyano-5-(difluoromethyl)-4-(trifluoromethyl)benzoate
CID 134641692
ethyl 2-[(2-cyano-1H-indol-4-yl)amino]acetate
CID 14368914

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-6-tert-butyl-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;methane?
The IUPAC name of 3-butan-2-yl-6-tert-butyl-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;methane (CID 159675757) is 3-butan-2-yl-6-tert-butyl-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;methane.
What is the SMILES notation for 3-butan-2-yl-6-tert-butyl-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;methane?
The canonical SMILES for 3-butan-2-yl-6-tert-butyl-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;methane is C.C.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.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-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;methane?
The InChIKey is MUOQOJXTIJPBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2.2C16H23N.2C15H19NO2.C13H14N2.C13H17N.2CH4/c1-5-19-15(18)8-11-10-17-14-9-12(16(2,3)4)6-7-13(11)14;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;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;2*1H4.
What are the key properties of 3-butan-2-yl-6-tert-butyl-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;methane?
3-butan-2-yl-6-tert-butyl-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;methane has a molecular weight of 1626.37 g/mol, XLogP of 28.98, 9 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-6-tert-butyl-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;methane is sourced from PubChem (CID 159675757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).