1-benzyl-6-tert-butylindole;1-(6-tert-butylindol-1-yl)ethanone;N-[2-(6-tert-butylindol-1-yl)-2-oxoethyl]-N-methyl-2-(methylamino)acetamide;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

C110H141N9O7 — CID 158500351

IUPAC1-benzyl-6-tert-butylindole;1-(6-tert-butylindol-1-yl)ethanone;N-[2-(6-tert-butylindol-1-yl)-2-oxoethyl]-N-methyl-2-(methylamino)acetamide;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(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.CNCC(=O)N(C)CC(=O)n1ccc2ccc(C(C)(C)C)cc21.Cn1ccc2ccc(C(C)(C)C)cc21
InChIInChI=1S/C19H21N.C18H25N3O2.C16H23N.2C15H19NO2.C14H17NO.C13H17N/c1-19(2,3)17-10-9-16-11-12-20(18(16)13-17)14-15-7-5-4-6-8-15;1-18(2,3)14-7-6-13-8-9-21(15(13)10-14)17(23)12-20(5)16(22)11-19-4;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)11-6-5-10-7-8-14(4)12(10)9-11/h4-13H,14H2,1-3H3;6-10,19H,11-12H2,1-5H3;7-10,17H,1-6H3;2*6-9,16H,5H2,1-4H3;5-9H,1-4H3;5-9H,1-4H3
InChIKeyHJUSLVWSVQZTOZ-UHFFFAOYSA-N
MW1701.39 g/mol
LogP26.37
Rot. Bonds10

About 1-benzyl-6-tert-butylindole;1-(6-tert-butylindol-1-yl)ethanone;N-[2-(6-tert-butylindol-1-yl)-2-oxoethyl]-N-methyl-2-(methylamino)acetamide;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;1-(6-tert-butylindol-1-yl)ethanone;N-[2-(6-tert-butylindol-1-yl)-2-oxoethyl]-N-methyl-2-(methylamino)acetamide;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 158500351) has the molecular formula C110H141N9O7 and a molecular weight of 1701.39 g/mol. Its IUPAC name is 1-benzyl-6-tert-butylindole;1-(6-tert-butylindol-1-yl)ethanone;N-[2-(6-tert-butylindol-1-yl)-2-oxoethyl]-N-methyl-2-(methylamino)acetamide;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;1-(6-tert-butylindol-1-yl)ethanone;N-[2-(6-tert-butylindol-1-yl)-2-oxoethyl]-N-methyl-2-(methylamino)acetamide;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 CID158500351
Molecular FormulaC110H141N9O7
Molecular Weight1701.39 g/mol
Exact Mass1700.10
IUPAC Name1-benzyl-6-tert-butylindole;1-(6-tert-butylindol-1-yl)ethanone;N-[2-(6-tert-butylindol-1-yl)-2-oxoethyl]-N-methyl-2-(methylamino)acetamide;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(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.CNCC(=O)N(C)CC(=O)n1ccc2ccc(C(C)(C)C)cc21.Cn1ccc2ccc(C(C)(C)C)cc21
InChIInChI=1S/C19H21N.C18H25N3O2.C16H23N.2C15H19NO2.C14H17NO.C13H17N/c1-19(2,3)17-10-9-16-11-12-20(18(16)13-17)14-15-7-5-4-6-8-15;1-18(2,3)14-7-6-13-8-9-21(15(13)10-14)17(23)12-20(5)16(22)11-19-4;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)11-6-5-10-7-8-14(4)12(10)9-11/h4-13H,14H2,1-3H3;6-10,19H,11-12H2,1-5H3;7-10,17H,1-6H3;2*6-9,16H,5H2,1-4H3;5-9H,1-4H3;5-9H,1-4H3
InChIKeyHJUSLVWSVQZTOZ-UHFFFAOYSA-N
XLogP26.37
TPSA186.17 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001701.39
LogP ≤ 526.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 1-benzyl-6-tert-butylindole;1-(6-tert-butylindol-1-yl)ethanone;N-[2-(6-tert-butylindol-1-yl)-2-oxoethyl]-N-methyl-2-(methylamino)acetamide;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

4-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[7-(4-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxo-propoxy]-2,2-bis[[3-[[1-carboxy-2-[7-(4-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxo-propoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-7-yl]benzoic acid
CID 166606639
Methyl 1-methyl-4-[1-methyl-4-[1-methyl-4-[3-(14-oxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)propanoylamino]pyrrole-2-carbonyl]pyrrole-2-carbonyl]pyrrole-2-carboxylate
CID 44328911
Methyl 1-methyl-4-[1-methyl-4-[3-(14-oxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)propanoylamino]pyrrole-2-carbonyl]pyrrole-2-carboxylate
CID 44328912
4-[[3-[2-Carboxy-2-[3-[3-[3-[[1-carboxy-2-[1-[(4-carboxyphenyl)methyl]indol-3-yl]ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-[1-[(4-carboxyphenyl)methyl]indol-3-yl]ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethyl]indol-1-yl]methyl]benzoic acid
CID 155551310
Methyl 1-methyl-4-[3-(14-oxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)propanoylamino]pyrrole-2-carboxylate
CID 44328786
(2S)-2-[[1-[2-[1-[[4-[[3-[2-[(2S)-2-[[(1S)-2-hydroxy-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-acetyl]indol-1-yl]methyl]phenyl]methyl]indol-3-yl]-2-oxo-acetyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 129901230
methyl (2S)-3-(1H-indol-3-yl)-2-[[1-[2-[1-[[4-[[3-[2-[(2S)-2-[[(1S)-1-(1H-indol-3-ylmethyl)-2-methoxy-2-oxo-ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-acetyl]indol-1-yl]methyl]phenyl]methyl]indol-3-yl]-2-oxo-acetyl]pyrrolidine-2-carbonyl]amino]propanoate
CID 129905483
methyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-1-[2-[1-[3-[3-[2-[(2S)-2-[[(1S)-1-(1H-indol-3-ylmethyl)-2-methoxy-2-oxo-ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-acetyl]indol-1-yl]propyl]indol-3-yl]-2-oxo-acetyl]pyrrolidine-2-carbonyl]amino]propanoate
CID 129905541
N-methyl-3-[(2R)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-1H-indole-6-carboxamide;N-methyl-3-[(2S)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-1H-indole-6-carboxamide;N-methyl-3-[3-[(2S)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-1H-indol-6-yl]propanamide;3-[(2R)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-1H-indole-6-carboxylic acid;3-[(2R)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-N-(2,2,2-trifluoroethyl)-1H-indole-6-carboxamide;3-[(2S)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-N-(2,2,2-trifluoroethyl)-1H-indole-6-carboxamide
CID 157776520
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
6-tert-butyl-5-(2-ethoxyphenyl)-1H-indole;(6-tert-butyl-1H-indol-5-yl)-piperidin-1-ylmethanone;6-tert-butyl-5-(2-methoxyphenyl)-1H-indole;6-tert-butyl-N-(2-methylpropyl)-1H-indole-5-carboxamide;6-tert-butyl-5-(trifluoromethyl)-1H-indole;ethyl 6-tert-butyl-1H-indole-5-carboxylate
CID 158714512
6-tert-butyl-5-(2-ethoxyphenyl)-1H-indole;6-tert-butyl-5-ethyl-1H-indole;4-(6-tert-butyl-1H-indol-5-yl)-N-[2-(dimethylamino)ethyl]benzamide;(6-tert-butyl-1H-indol-5-yl)-piperidin-1-ylmethanone;6-tert-butyl-5-(2-methoxyphenyl)-1H-indole;6-tert-butyl-N-(2-methylpropyl)-1H-indole-5-carboxamide;6-tert-butyl-5-(trifluoromethyl)-1H-indole;ethyl 6-tert-butyl-1H-indole-5-carboxylate
CID 158811087

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-6-tert-butylindole;1-(6-tert-butylindol-1-yl)ethanone;N-[2-(6-tert-butylindol-1-yl)-2-oxoethyl]-N-methyl-2-(methylamino)acetamide;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;1-(6-tert-butylindol-1-yl)ethanone;N-[2-(6-tert-butylindol-1-yl)-2-oxoethyl]-N-methyl-2-(methylamino)acetamide;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 158500351) is 1-benzyl-6-tert-butylindole;1-(6-tert-butylindol-1-yl)ethanone;N-[2-(6-tert-butylindol-1-yl)-2-oxoethyl]-N-methyl-2-(methylamino)acetamide;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;1-(6-tert-butylindol-1-yl)ethanone;N-[2-(6-tert-butylindol-1-yl)-2-oxoethyl]-N-methyl-2-(methylamino)acetamide;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;1-(6-tert-butylindol-1-yl)ethanone;N-[2-(6-tert-butylindol-1-yl)-2-oxoethyl]-N-methyl-2-(methylamino)acetamide;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(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.CNCC(=O)N(C)CC(=O)n1ccc2ccc(C(C)(C)C)cc21.Cn1ccc2ccc(C(C)(C)C)cc21.
What is the InChIKey of 1-benzyl-6-tert-butylindole;1-(6-tert-butylindol-1-yl)ethanone;N-[2-(6-tert-butylindol-1-yl)-2-oxoethyl]-N-methyl-2-(methylamino)acetamide;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 HJUSLVWSVQZTOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N.C18H25N3O2.C16H23N.2C15H19NO2.C14H17NO.C13H17N/c1-19(2,3)17-10-9-16-11-12-20(18(16)13-17)14-15-7-5-4-6-8-15;1-18(2,3)14-7-6-13-8-9-21(15(13)10-14)17(23)12-20(5)16(22)11-19-4;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)11-6-5-10-7-8-14(4)12(10)9-11/h4-13H,14H2,1-3H3;6-10,19H,11-12H2,1-5H3;7-10,17H,1-6H3;2*6-9,16H,5H2,1-4H3;5-9H,1-4H3;5-9H,1-4H3.
What are the key properties of 1-benzyl-6-tert-butylindole;1-(6-tert-butylindol-1-yl)ethanone;N-[2-(6-tert-butylindol-1-yl)-2-oxoethyl]-N-methyl-2-(methylamino)acetamide;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;1-(6-tert-butylindol-1-yl)ethanone;N-[2-(6-tert-butylindol-1-yl)-2-oxoethyl]-N-methyl-2-(methylamino)acetamide;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 1701.39 g/mol, XLogP of 26.37, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-6-tert-butylindole;1-(6-tert-butylindol-1-yl)ethanone;N-[2-(6-tert-butylindol-1-yl)-2-oxoethyl]-N-methyl-2-(methylamino)acetamide;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 158500351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).