5-bromo-2-(3-tert-butylphenyl)-1H-indole;(4-bromophenyl)hydrazine;1-(3-tert-butylphenyl)ethanone;2-(3-tert-butylphenyl)-1H-indole-5-carbaldehyde;(E)-3-[2-(3-tert-butylphenyl)-1H-indol-5-yl]prop-2-enoic acid;ethyl (E)-3-[2-(3-tert-butylphenyl)-1H-indol-5-yl]prop-2-enoate;ethyl prop-2-enoate;hydrochloride

C104H115Br2ClN6O8 — CID 158966016

IUPAC5-bromo-2-(3-tert-butylphenyl)-1H-indole;(4-bromophenyl)hydrazine;1-(3-tert-butylphenyl)ethanone;2-(3-tert-butylphenyl)-1H-indole-5-carbaldehyde;(E)-3-[2-(3-tert-butylphenyl)-1H-indol-5-yl]prop-2-enoic acid;ethyl (E)-3-[2-(3-tert-butylphenyl)-1H-indol-5-yl]prop-2-enoate;ethyl prop-2-enoate;hydrochloride
SMILESC=CC(=O)OCC.CC(=O)c1cccc(C(C)(C)C)c1.CC(C)(C)c1cccc(-c2cc3cc(/C=C/C(=O)O)ccc3[nH]2)c1.CC(C)(C)c1cccc(-c2cc3cc(Br)ccc3[nH]2)c1.CC(C)(C)c1cccc(-c2cc3cc(C=O)ccc3[nH]2)c1.CCOC(=O)/C=C/c1ccc2[nH]c(-c3cccc(C(C)(C)C)c3)cc2c1.Cl.NNc1ccc(Br)cc1
InChIInChI=1S/C23H25NO2.C21H21NO2.C19H19NO.C18H18BrN.C12H16O.C6H7BrN2.C5H8O2.ClH/c1-5-26-22(25)12-10-16-9-11-20-18(13-16)15-21(24-20)17-7-6-8-19(14-17)23(2,3)4;1-21(2,3)17-6-4-5-15(12-17)19-13-16-11-14(8-10-20(23)24)7-9-18(16)22-19;1-19(2,3)16-6-4-5-14(10-16)18-11-15-9-13(12-21)7-8-17(15)20-18;1-18(2,3)14-6-4-5-12(9-14)17-11-13-10-15(19)7-8-16(13)20-17;1-9(13)10-6-5-7-11(8-10)12(2,3)4;7-5-1-3-6(9-8)4-2-5;1-3-5(6)7-4-2;/h6-15,24H,5H2,1-4H3;4-13,22H,1-3H3,(H,23,24);4-12,20H,1-3H3;4-11,20H,1-3H3;5-8H,1-4H3;1-4,9H,8H2;3H,1,4H2,2H3;1H/b12-10+;10-8+;;;;;;
InChIKeyFOUDXXVKNBARKA-SHUNHWCVSA-N
MW1772.36 g/mol
LogP27.86
Rot. Bonds14

About 5-bromo-2-(3-tert-butylphenyl)-1H-indole;(4-bromophenyl)hydrazine;1-(3-tert-butylphenyl)ethanone;2-(3-tert-butylphenyl)-1H-indole-5-carbaldehyde;(E)-3-[2-(3-tert-butylphenyl)-1H-indol-5-yl]prop-2-enoic acid;ethyl (E)-3-[2-(3-tert-butylphenyl)-1H-indol-5-yl]prop-2-enoate;ethyl prop-2-enoate;hydrochloride

5-bromo-2-(3-tert-butylphenyl)-1H-indole;(4-bromophenyl)hydrazine;1-(3-tert-butylphenyl)ethanone;2-(3-tert-butylphenyl)-1H-indole-5-carbaldehyde;(E)-3-[2-(3-tert-butylphenyl)-1H-indol-5-yl]prop-2-enoic acid;ethyl (E)-3-[2-(3-tert-butylphenyl)-1H-indol-5-yl]prop-2-enoate;ethyl prop-2-enoate;hydrochloride (PubChem CID 158966016) has the molecular formula C104H115Br2ClN6O8 and a molecular weight of 1772.36 g/mol. Its IUPAC name is 5-bromo-2-(3-tert-butylphenyl)-1H-indole;(4-bromophenyl)hydrazine;1-(3-tert-butylphenyl)ethanone;2-(3-tert-butylphenyl)-1H-indole-5-carbaldehyde;(E)-3-[2-(3-tert-butylphenyl)-1H-indol-5-yl]prop-2-enoic acid;ethyl (E)-3-[2-(3-tert-butylphenyl)-1H-indol-5-yl]prop-2-enoate;ethyl prop-2-enoate;hydrochloride.

Molecular Properties

Compound Name5-bromo-2-(3-tert-butylphenyl)-1H-indole;(4-bromophenyl)hydrazine;1-(3-tert-butylphenyl)ethanone;2-(3-tert-butylphenyl)-1H-indole-5-carbaldehyde;(E)-3-[2-(3-tert-butylphenyl)-1H-indol-5-yl]prop-2-enoic acid;ethyl (E)-3-[2-(3-tert-butylphenyl)-1H-indol-5-yl]prop-2-enoate;ethyl prop-2-enoate;hydrochloride
PubChem CID158966016
Molecular FormulaC104H115Br2ClN6O8
Molecular Weight1772.36 g/mol
Exact Mass1768.68
IUPAC Name5-bromo-2-(3-tert-butylphenyl)-1H-indole;(4-bromophenyl)hydrazine;1-(3-tert-butylphenyl)ethanone;2-(3-tert-butylphenyl)-1H-indole-5-carbaldehyde;(E)-3-[2-(3-tert-butylphenyl)-1H-indol-5-yl]prop-2-enoic acid;ethyl (E)-3-[2-(3-tert-butylphenyl)-1H-indol-5-yl]prop-2-enoate;ethyl prop-2-enoate;hydrochloride
SMILESC=CC(=O)OCC.CC(=O)c1cccc(C(C)(C)C)c1.CC(C)(C)c1cccc(-c2cc3cc(/C=C/C(=O)O)ccc3[nH]2)c1.CC(C)(C)c1cccc(-c2cc3cc(Br)ccc3[nH]2)c1.CC(C)(C)c1cccc(-c2cc3cc(C=O)ccc3[nH]2)c1.CCOC(=O)/C=C/c1ccc2[nH]c(-c3cccc(C(C)(C)C)c3)cc2c1.Cl.NNc1ccc(Br)cc1
InChIInChI=1S/C23H25NO2.C21H21NO2.C19H19NO.C18H18BrN.C12H16O.C6H7BrN2.C5H8O2.ClH/c1-5-26-22(25)12-10-16-9-11-20-18(13-16)15-21(24-20)17-7-6-8-19(14-17)23(2,3)4;1-21(2,3)17-6-4-5-15(12-17)19-13-16-11-14(8-10-20(23)24)7-9-18(16)22-19;1-19(2,3)16-6-4-5-14(10-16)18-11-15-9-13(12-21)7-8-17(15)20-18;1-18(2,3)14-6-4-5-12(9-14)17-11-13-10-15(19)7-8-16(13)20-17;1-9(13)10-6-5-7-11(8-10)12(2,3)4;7-5-1-3-6(9-8)4-2-5;1-3-5(6)7-4-2;/h6-15,24H,5H2,1-4H3;4-13,22H,1-3H3,(H,23,24);4-12,20H,1-3H3;4-11,20H,1-3H3;5-8H,1-4H3;1-4,9H,8H2;3H,1,4H2,2H3;1H/b12-10+;10-8+;;;;;;
InChIKeyFOUDXXVKNBARKA-SHUNHWCVSA-N
XLogP27.86
TPSA225.25 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001772.36
LogP ≤ 527.86
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

lithium;acetic acid;6-bromo-9-methyl-1,2,3,4-tetrahydrocarbazole;(4-bromophenyl)hydrazine;6-bromo-2,3,4,9-tetrahydro-1H-carbazole;N-tert-butyl-1-(9-methyl-5,6,7,8-tetrahydrocarbazol-3-yl)butan-1-imine;cyclohexanone;dimethyl 2-ethylidenepropanedioate;5-ethyl-6-(9-methyl-5,6,7,8-tetrahydrocarbazol-3-yl)-2-oxo-1H-pyridine-3-carboxylic acid;methane;N-methoxy-N-methylbutanamide;methyl 5-ethyl-6-(9-methyl-5,6,7,8-tetrahydrocarbazol-3-yl)-2-oxo-1H-pyridine-3-carboxylate;2-methylpropan-2-amine;1-(9-methyl-5,6,7,8-tetrahydrocarbazol-3-yl)butan-1-one;dihydroxide;hydrochloride
CID 157866861
lithium;acetic acid;5-bromo-2,3-dimethyl-1H-indole;(4-bromophenyl)hydrazine;5-bromo-1,2,3-trimethylindole;butan-2-one;N-tert-butyl-1-(1,2,3-trimethylindol-5-yl)butan-1-imine;dimethyl 2-ethylidenepropanedioate;5-ethyl-2-oxo-6-(1,2,3-trimethylindol-5-yl)-1H-pyridine-3-carboxylic acid;methane;N-methoxy-N-methylbutanamide;methyl 5-ethyl-2-oxo-6-(1,2,3-trimethylindol-5-yl)-1H-pyridine-3-carboxylate;2-methylpropan-2-amine;1-(1,2,3-trimethylindol-5-yl)butan-1-one;dihydroxide;hydrochloride
CID 159712128
sodium;5-bromo-2-(3-tert-butylphenyl)-1H-indole;(4-bromophenyl)hydrazine;1-(3-tert-butylphenyl)ethanone;2-(3-tert-butylphenyl)-1H-indole-5-carbaldehyde;(E)-3-[2-(3-tert-butylphenyl)-1H-indol-5-yl]prop-2-enoic acid;ethyl (E)-3-[2-(3-tert-butylphenyl)-1H-indol-5-yl]prop-2-enoate;ethyl prop-2-enoate;hydroxyazanide;methane;hydrochloride
CID 161846562

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3-tert-butylphenyl)-1H-indole;(4-bromophenyl)hydrazine;1-(3-tert-butylphenyl)ethanone;2-(3-tert-butylphenyl)-1H-indole-5-carbaldehyde;(E)-3-[2-(3-tert-butylphenyl)-1H-indol-5-yl]prop-2-enoic acid;ethyl (E)-3-[2-(3-tert-butylphenyl)-1H-indol-5-yl]prop-2-enoate;ethyl prop-2-enoate;hydrochloride?
The IUPAC name of 5-bromo-2-(3-tert-butylphenyl)-1H-indole;(4-bromophenyl)hydrazine;1-(3-tert-butylphenyl)ethanone;2-(3-tert-butylphenyl)-1H-indole-5-carbaldehyde;(E)-3-[2-(3-tert-butylphenyl)-1H-indol-5-yl]prop-2-enoic acid;ethyl (E)-3-[2-(3-tert-butylphenyl)-1H-indol-5-yl]prop-2-enoate;ethyl prop-2-enoate;hydrochloride (CID 158966016) is 5-bromo-2-(3-tert-butylphenyl)-1H-indole;(4-bromophenyl)hydrazine;1-(3-tert-butylphenyl)ethanone;2-(3-tert-butylphenyl)-1H-indole-5-carbaldehyde;(E)-3-[2-(3-tert-butylphenyl)-1H-indol-5-yl]prop-2-enoic acid;ethyl (E)-3-[2-(3-tert-butylphenyl)-1H-indol-5-yl]prop-2-enoate;ethyl prop-2-enoate;hydrochloride.
What is the SMILES notation for 5-bromo-2-(3-tert-butylphenyl)-1H-indole;(4-bromophenyl)hydrazine;1-(3-tert-butylphenyl)ethanone;2-(3-tert-butylphenyl)-1H-indole-5-carbaldehyde;(E)-3-[2-(3-tert-butylphenyl)-1H-indol-5-yl]prop-2-enoic acid;ethyl (E)-3-[2-(3-tert-butylphenyl)-1H-indol-5-yl]prop-2-enoate;ethyl prop-2-enoate;hydrochloride?
The canonical SMILES for 5-bromo-2-(3-tert-butylphenyl)-1H-indole;(4-bromophenyl)hydrazine;1-(3-tert-butylphenyl)ethanone;2-(3-tert-butylphenyl)-1H-indole-5-carbaldehyde;(E)-3-[2-(3-tert-butylphenyl)-1H-indol-5-yl]prop-2-enoic acid;ethyl (E)-3-[2-(3-tert-butylphenyl)-1H-indol-5-yl]prop-2-enoate;ethyl prop-2-enoate;hydrochloride is C=CC(=O)OCC.CC(=O)c1cccc(C(C)(C)C)c1.CC(C)(C)c1cccc(-c2cc3cc(/C=C/C(=O)O)ccc3[nH]2)c1.CC(C)(C)c1cccc(-c2cc3cc(Br)ccc3[nH]2)c1.CC(C)(C)c1cccc(-c2cc3cc(C=O)ccc3[nH]2)c1.CCOC(=O)/C=C/c1ccc2[nH]c(-c3cccc(C(C)(C)C)c3)cc2c1.Cl.NNc1ccc(Br)cc1.
What is the InChIKey of 5-bromo-2-(3-tert-butylphenyl)-1H-indole;(4-bromophenyl)hydrazine;1-(3-tert-butylphenyl)ethanone;2-(3-tert-butylphenyl)-1H-indole-5-carbaldehyde;(E)-3-[2-(3-tert-butylphenyl)-1H-indol-5-yl]prop-2-enoic acid;ethyl (E)-3-[2-(3-tert-butylphenyl)-1H-indol-5-yl]prop-2-enoate;ethyl prop-2-enoate;hydrochloride?
The InChIKey is FOUDXXVKNBARKA-SHUNHWCVSA-N. The full InChI is InChI=1S/C23H25NO2.C21H21NO2.C19H19NO.C18H18BrN.C12H16O.C6H7BrN2.C5H8O2.ClH/c1-5-26-22(25)12-10-16-9-11-20-18(13-16)15-21(24-20)17-7-6-8-19(14-17)23(2,3)4;1-21(2,3)17-6-4-5-15(12-17)19-13-16-11-14(8-10-20(23)24)7-9-18(16)22-19;1-19(2,3)16-6-4-5-14(10-16)18-11-15-9-13(12-21)7-8-17(15)20-18;1-18(2,3)14-6-4-5-12(9-14)17-11-13-10-15(19)7-8-16(13)20-17;1-9(13)10-6-5-7-11(8-10)12(2,3)4;7-5-1-3-6(9-8)4-2-5;1-3-5(6)7-4-2;/h6-15,24H,5H2,1-4H3;4-13,22H,1-3H3,(H,23,24);4-12,20H,1-3H3;4-11,20H,1-3H3;5-8H,1-4H3;1-4,9H,8H2;3H,1,4H2,2H3;1H/b12-10+;10-8+;;;;;;.
What are the key properties of 5-bromo-2-(3-tert-butylphenyl)-1H-indole;(4-bromophenyl)hydrazine;1-(3-tert-butylphenyl)ethanone;2-(3-tert-butylphenyl)-1H-indole-5-carbaldehyde;(E)-3-[2-(3-tert-butylphenyl)-1H-indol-5-yl]prop-2-enoic acid;ethyl (E)-3-[2-(3-tert-butylphenyl)-1H-indol-5-yl]prop-2-enoate;ethyl prop-2-enoate;hydrochloride?
5-bromo-2-(3-tert-butylphenyl)-1H-indole;(4-bromophenyl)hydrazine;1-(3-tert-butylphenyl)ethanone;2-(3-tert-butylphenyl)-1H-indole-5-carbaldehyde;(E)-3-[2-(3-tert-butylphenyl)-1H-indol-5-yl]prop-2-enoic acid;ethyl (E)-3-[2-(3-tert-butylphenyl)-1H-indol-5-yl]prop-2-enoate;ethyl prop-2-enoate;hydrochloride has a molecular weight of 1772.36 g/mol, XLogP of 27.86, 14 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3-tert-butylphenyl)-1H-indole;(4-bromophenyl)hydrazine;1-(3-tert-butylphenyl)ethanone;2-(3-tert-butylphenyl)-1H-indole-5-carbaldehyde;(E)-3-[2-(3-tert-butylphenyl)-1H-indol-5-yl]prop-2-enoic acid;ethyl (E)-3-[2-(3-tert-butylphenyl)-1H-indol-5-yl]prop-2-enoate;ethyl prop-2-enoate;hydrochloride is sourced from PubChem (CID 158966016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).