1-benzyl-6-tert-butylindole;3-butan-2-yl-6-tert-butyl-1H-indole;6-tert-butyl-1H-indole-2-carbonitrile;6-tert-butyl-1-methylindole;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

C120H153N9O4 — CID 159041072

IUPAC1-benzyl-6-tert-butylindole;3-butan-2-yl-6-tert-butyl-1H-indole;6-tert-butyl-1H-indole-2-carbonitrile;6-tert-butyl-1-methylindole;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
SMILESCC(C)(C)c1ccc2cc(C#N)[nH]c2c1.CC(C)(C)c1ccc2cc(C(C)(C)C)[nH]c2c1.CC(C)(C)c1ccc2ccn(Cc3ccccc3)c2c1.CCC(C)c1c[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.Cn1ccc2ccc(C(C)(C)C)cc21
InChIInChI=1S/C19H21N.2C16H23N.2C15H19NO2.C13H14N2.2C13H17N/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;1-6-11(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;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;7-11,17H,6H2,1-5H3;2*6-9,16H,5H2,1-4H3;4-7,15H,1-3H3;5-8,14H,1-4H3;5-9H,1-4H3
InChIKeyJWBHWEIDFFFHDG-UHFFFAOYSA-N
MW1785.60 g/mol
LogP32.60
Rot. Bonds8

About 1-benzyl-6-tert-butylindole;3-butan-2-yl-6-tert-butyl-1H-indole;6-tert-butyl-1H-indole-2-carbonitrile;6-tert-butyl-1-methylindole;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

1-benzyl-6-tert-butylindole;3-butan-2-yl-6-tert-butyl-1H-indole;6-tert-butyl-1H-indole-2-carbonitrile;6-tert-butyl-1-methylindole;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 (PubChem CID 159041072) has the molecular formula C120H153N9O4 and a molecular weight of 1785.60 g/mol. Its IUPAC name is 1-benzyl-6-tert-butylindole;3-butan-2-yl-6-tert-butyl-1H-indole;6-tert-butyl-1H-indole-2-carbonitrile;6-tert-butyl-1-methylindole;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.

Molecular Properties

Compound Name1-benzyl-6-tert-butylindole;3-butan-2-yl-6-tert-butyl-1H-indole;6-tert-butyl-1H-indole-2-carbonitrile;6-tert-butyl-1-methylindole;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
PubChem CID159041072
Molecular FormulaC120H153N9O4
Molecular Weight1785.60 g/mol
Exact Mass1784.20
IUPAC Name1-benzyl-6-tert-butylindole;3-butan-2-yl-6-tert-butyl-1H-indole;6-tert-butyl-1H-indole-2-carbonitrile;6-tert-butyl-1-methylindole;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
SMILESCC(C)(C)c1ccc2cc(C#N)[nH]c2c1.CC(C)(C)c1ccc2cc(C(C)(C)C)[nH]c2c1.CC(C)(C)c1ccc2ccn(Cc3ccccc3)c2c1.CCC(C)c1c[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.Cn1ccc2ccc(C(C)(C)C)cc21
InChIInChI=1S/C19H21N.2C16H23N.2C15H19NO2.C13H14N2.2C13H17N/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;1-6-11(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;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;7-11,17H,6H2,1-5H3;2*6-9,16H,5H2,1-4H3;4-7,15H,1-3H3;5-8,14H,1-4H3;5-9H,1-4H3
InChIKeyJWBHWEIDFFFHDG-UHFFFAOYSA-N
XLogP32.60
TPSA180.99 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms133
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001785.60
LogP ≤ 532.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 1-benzyl-6-tert-butylindole;3-butan-2-yl-6-tert-butyl-1H-indole;6-tert-butyl-1H-indole-2-carbonitrile;6-tert-butyl-1-methylindole;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 with MolForge

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Launch Full Analysis

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
(3S)-4-(3,5-dimethylindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;ethyl 1-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutyl]indole-3-carboxylate;(3S)-3-hydroxy-4-indol-1-yl-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(6-methylindol-1-yl)butan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methyl-6-phenylindol-1-yl)butan-2-one)
CID 160646431
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 5-amino-3-[1,2,2-tris(5-amino-1H-indol-3-yl)-1-phenylethyl]-1H-indole-4-carboxylate
CID 54102949
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
methyl 2-[[2-(3,6-dimethyl-5H-indolo[3,2-b]carbazol-11-yl)cyclopropyl]-(1H-indol-3-yl)methyl]-1H-indole-3-carboxylate
CID 146186324

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-6-tert-butylindole;3-butan-2-yl-6-tert-butyl-1H-indole;6-tert-butyl-1H-indole-2-carbonitrile;6-tert-butyl-1-methylindole;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?
The IUPAC name of 1-benzyl-6-tert-butylindole;3-butan-2-yl-6-tert-butyl-1H-indole;6-tert-butyl-1H-indole-2-carbonitrile;6-tert-butyl-1-methylindole;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 (CID 159041072) is 1-benzyl-6-tert-butylindole;3-butan-2-yl-6-tert-butyl-1H-indole;6-tert-butyl-1H-indole-2-carbonitrile;6-tert-butyl-1-methylindole;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.
What is the SMILES notation for 1-benzyl-6-tert-butylindole;3-butan-2-yl-6-tert-butyl-1H-indole;6-tert-butyl-1H-indole-2-carbonitrile;6-tert-butyl-1-methylindole;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?
The canonical SMILES for 1-benzyl-6-tert-butylindole;3-butan-2-yl-6-tert-butyl-1H-indole;6-tert-butyl-1H-indole-2-carbonitrile;6-tert-butyl-1-methylindole;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 is CC(C)(C)c1ccc2cc(C#N)[nH]c2c1.CC(C)(C)c1ccc2cc(C(C)(C)C)[nH]c2c1.CC(C)(C)c1ccc2ccn(Cc3ccccc3)c2c1.CCC(C)c1c[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.Cn1ccc2ccc(C(C)(C)C)cc21.
What is the InChIKey of 1-benzyl-6-tert-butylindole;3-butan-2-yl-6-tert-butyl-1H-indole;6-tert-butyl-1H-indole-2-carbonitrile;6-tert-butyl-1-methylindole;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?
The InChIKey is JWBHWEIDFFFHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N.2C16H23N.2C15H19NO2.C13H14N2.2C13H17N/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;1-6-11(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;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;7-11,17H,6H2,1-5H3;2*6-9,16H,5H2,1-4H3;4-7,15H,1-3H3;5-8,14H,1-4H3;5-9H,1-4H3.
What are the key properties of 1-benzyl-6-tert-butylindole;3-butan-2-yl-6-tert-butyl-1H-indole;6-tert-butyl-1H-indole-2-carbonitrile;6-tert-butyl-1-methylindole;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?
1-benzyl-6-tert-butylindole;3-butan-2-yl-6-tert-butyl-1H-indole;6-tert-butyl-1H-indole-2-carbonitrile;6-tert-butyl-1-methylindole;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 has a molecular weight of 1785.60 g/mol, XLogP of 32.60, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-6-tert-butylindole;3-butan-2-yl-6-tert-butyl-1H-indole;6-tert-butyl-1H-indole-2-carbonitrile;6-tert-butyl-1-methylindole;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 is sourced from PubChem (CID 159041072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).