1-benzyl-6-tert-butylindole;6-tert-butyl-1H-indole-2-carbonitrile;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;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

C136H172N12O7 — CID 158027958

IUPAC1-benzyl-6-tert-butylindole;6-tert-butyl-1H-indole-2-carbonitrile;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;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(=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.CNCC(=O)N(C)CC(=O)n1ccc2ccc(C(C)(C)C)cc21.Cc1cc2ccc(C(C)(C)C)cc2[nH]1.Cn1ccc2ccc(C(C)(C)C)cc21
InChIInChI=1S/C19H21N.C18H25N3O2.C16H23N.2C15H19NO2.C14H17NO.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;1-18(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)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;6-10,19H,11-12H2,1-5H3;7-10,17H,1-6H3;2*6-9,16H,5H2,1-4H3;5-9H,1-4H3;4-7,15H,1-3H3;5-8,14H,1-4H3;5-9H,1-4H3
InChIKeyFGVDCDUXHZXJKV-UHFFFAOYSA-N
MW2086.95 g/mol
LogP33.48
Rot. Bonds10

About 1-benzyl-6-tert-butylindole;6-tert-butyl-1H-indole-2-carbonitrile;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;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;6-tert-butyl-1H-indole-2-carbonitrile;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;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 158027958) has the molecular formula C136H172N12O7 and a molecular weight of 2086.95 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;N-[2-(6-tert-butylindol-1-yl)-2-oxoethyl]-N-methyl-2-(methylamino)acetamide;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;6-tert-butyl-1H-indole-2-carbonitrile;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;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 CID158027958
Molecular FormulaC136H172N12O7
Molecular Weight2086.95 g/mol
Exact Mass2085.35
IUPAC Name1-benzyl-6-tert-butylindole;6-tert-butyl-1H-indole-2-carbonitrile;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;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(=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.CNCC(=O)N(C)CC(=O)n1ccc2ccc(C(C)(C)C)cc21.Cc1cc2ccc(C(C)(C)C)cc2[nH]1.Cn1ccc2ccc(C(C)(C)C)cc21
InChIInChI=1S/C19H21N.C18H25N3O2.C16H23N.2C15H19NO2.C14H17NO.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;1-18(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)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;6-10,19H,11-12H2,1-5H3;7-10,17H,1-6H3;2*6-9,16H,5H2,1-4H3;5-9H,1-4H3;4-7,15H,1-3H3;5-8,14H,1-4H3;5-9H,1-4H3
InChIKeyFGVDCDUXHZXJKV-UHFFFAOYSA-N
XLogP33.48
TPSA241.54 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms155
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002086.95
LogP ≤ 533.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze 1-benzyl-6-tert-butylindole;6-tert-butyl-1H-indole-2-carbonitrile;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;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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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 (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
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;4-(6-tert-butyl-1H-indol-5-yl)-N-[2-(dimethylamino)ethyl]benzamide;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 161499001
4-[[(6S,9S,12S,15S,18R,21S,24S,27S,33R,36S,39S,42S,44R)-44-amino-24-(4-aminobutyl)-36-(carboxymethyl)-12,27-bis[[4-(4-carboxyphenyl)phenyl]methyl]-15-[2-(5-cyano-3-pyridinyl)ethyl]-39-[(1S)-1-(4-fluoro-1H-indol-3-yl)ethyl]-9-(1H-indol-3-ylmethyl)-18,33,34-trimethyl-21-(oxan-4-ylmethyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaoxo-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazabicyclo[40.3.0]pentatetracontan-6-yl]methyl]benzoic acid
CID 170539677
[3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-[[(2S,4R)-1-[1-(4-cyanobutyl)indole-3-carbonyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate
CID 11029201
methyl 5-amino-3-[1,2,2-tris(5-amino-1H-indol-3-yl)-1-phenylethyl]-1H-indole-4-carboxylate
CID 54102949
benzyl (5S)-6-[[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl]-pentylamino]-5-[[1-(naphthalen-1-ylmethyl)indole-3-carbonyl]amino]-6-oxohexanoate
CID 56981740
benzyl (5S)-6-[[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl]-propylamino]-5-[[1-(naphthalen-1-ylmethyl)indole-3-carbonyl]amino]-6-oxohexanoate
CID 56983025
benzyl (5S)-6-[[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl]-butylamino]-5-[(1-benzylindole-3-carbonyl)amino]-6-oxohexanoate
CID 57024825
benzyl (5S)-6-[[(2S)-4-amino-1-(6-ethylnaphthalen-2-yl)-4-oxobutan-2-yl]-butylamino]-5-[(1-benzylindole-3-carbonyl)amino]-6-oxohexanoate
CID 57068156
benzyl (5S)-6-[[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl]-pentylamino]-5-[(1-benzylindole-3-carbonyl)amino]-6-oxohexanoate
CID 57092545

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;N-[2-(6-tert-butylindol-1-yl)-2-oxoethyl]-N-methyl-2-(methylamino)acetamide;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;6-tert-butyl-1H-indole-2-carbonitrile;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;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 158027958) is 1-benzyl-6-tert-butylindole;6-tert-butyl-1H-indole-2-carbonitrile;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;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;6-tert-butyl-1H-indole-2-carbonitrile;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;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;6-tert-butyl-1H-indole-2-carbonitrile;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;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(=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.CNCC(=O)N(C)CC(=O)n1ccc2ccc(C(C)(C)C)cc21.Cc1cc2ccc(C(C)(C)C)cc2[nH]1.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;N-[2-(6-tert-butylindol-1-yl)-2-oxoethyl]-N-methyl-2-(methylamino)acetamide;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 FGVDCDUXHZXJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N.C18H25N3O2.C16H23N.2C15H19NO2.C14H17NO.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;1-18(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)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;6-10,19H,11-12H2,1-5H3;7-10,17H,1-6H3;2*6-9,16H,5H2,1-4H3;5-9H,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;6-tert-butyl-1H-indole-2-carbonitrile;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;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;6-tert-butyl-1H-indole-2-carbonitrile;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;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 2086.95 g/mol, XLogP of 33.48, 10 rotatable bonds, 6 hydrogen bond donors, and 13 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;N-[2-(6-tert-butylindol-1-yl)-2-oxoethyl]-N-methyl-2-(methylamino)acetamide;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 158027958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).