3-bromo-6-butoxy-1H-indole;6-butoxy-1H-indole;tert-butyl 3-bromo-6-butoxyindole-1-carboxylate;tert-butyl 6-butoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate

C64H85BBr2N4O10 — CID 160701436

IUPAC3-bromo-6-butoxy-1H-indole;6-butoxy-1H-indole;tert-butyl 3-bromo-6-butoxyindole-1-carboxylate;tert-butyl 6-butoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate
SMILESCCCCOc1ccc2c(B3OC(C)(C)C(C)(C)O3)cn(C(=O)OC(C)(C)C)c2c1.CCCCOc1ccc2c(Br)c[nH]c2c1.CCCCOc1ccc2c(Br)cn(C(=O)OC(C)(C)C)c2c1.CCCCOc1ccc2cc[nH]c2c1
InChIInChI=1S/C23H34BNO5.C17H22BrNO3.C12H14BrNO.C12H15NO/c1-9-10-13-27-16-11-12-17-18(24-29-22(5,6)23(7,8)30-24)15-25(19(17)14-16)20(26)28-21(2,3)4;1-5-6-9-21-12-7-8-13-14(18)11-19(15(13)10-12)16(20)22-17(2,3)4;1-2-3-6-15-9-4-5-10-11(13)8-14-12(10)7-9;1-2-3-8-14-11-5-4-10-6-7-13-12(10)9-11/h11-12,14-15H,9-10,13H2,1-8H3;7-8,10-11H,5-6,9H2,1-4H3;4-5,7-8,14H,2-3,6H2,1H3;4-7,9,13H,2-3,8H2,1H3
InChIKeyRQQZKYYJXSYTGI-UHFFFAOYSA-N
MW1241.02 g/mol
LogP17.72
Rot. Bonds17

About 3-bromo-6-butoxy-1H-indole;6-butoxy-1H-indole;tert-butyl 3-bromo-6-butoxyindole-1-carboxylate;tert-butyl 6-butoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate

3-bromo-6-butoxy-1H-indole;6-butoxy-1H-indole;tert-butyl 3-bromo-6-butoxyindole-1-carboxylate;tert-butyl 6-butoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate (PubChem CID 160701436) has the molecular formula C64H85BBr2N4O10 and a molecular weight of 1241.02 g/mol. Its IUPAC name is 3-bromo-6-butoxy-1H-indole;6-butoxy-1H-indole;tert-butyl 3-bromo-6-butoxyindole-1-carboxylate;tert-butyl 6-butoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate.

Molecular Properties

Compound Name3-bromo-6-butoxy-1H-indole;6-butoxy-1H-indole;tert-butyl 3-bromo-6-butoxyindole-1-carboxylate;tert-butyl 6-butoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate
PubChem CID160701436
Molecular FormulaC64H85BBr2N4O10
Molecular Weight1241.02 g/mol
Exact Mass1238.47
IUPAC Name3-bromo-6-butoxy-1H-indole;6-butoxy-1H-indole;tert-butyl 3-bromo-6-butoxyindole-1-carboxylate;tert-butyl 6-butoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate
SMILESCCCCOc1ccc2c(B3OC(C)(C)C(C)(C)O3)cn(C(=O)OC(C)(C)C)c2c1.CCCCOc1ccc2c(Br)c[nH]c2c1.CCCCOc1ccc2c(Br)cn(C(=O)OC(C)(C)C)c2c1.CCCCOc1ccc2cc[nH]c2c1
InChIInChI=1S/C23H34BNO5.C17H22BrNO3.C12H14BrNO.C12H15NO/c1-9-10-13-27-16-11-12-17-18(24-29-22(5,6)23(7,8)30-24)15-25(19(17)14-16)20(26)28-21(2,3)4;1-5-6-9-21-12-7-8-13-14(18)11-19(15(13)10-12)16(20)22-17(2,3)4;1-2-3-6-15-9-4-5-10-11(13)8-14-12(10)7-9;1-2-3-8-14-11-5-4-10-6-7-13-12(10)9-11/h11-12,14-15H,9-10,13H2,1-8H3;7-8,10-11H,5-6,9H2,1-4H3;4-5,7-8,14H,2-3,6H2,1H3;4-7,9,13H,2-3,8H2,1H3
InChIKeyRQQZKYYJXSYTGI-UHFFFAOYSA-N
XLogP17.72
TPSA149.42 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001241.02
LogP ≤ 517.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 3-bromo-6-butoxy-1H-indole;6-butoxy-1H-indole;tert-butyl 3-bromo-6-butoxyindole-1-carboxylate;tert-butyl 6-butoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2S)-2-(1H-indol-4-yloxymethyl)pyrrolidine-1-carboxylate;1-methyl-4-[[(2S)-pyrrolidin-2-yl]methoxy]indole;hydrochloride
CID 157081420
3-bromo-5-isocyano-1H-indole;3-bromo-5-isocyano-1-[[4-(2-methoxyethoxy)phenyl]methyl]indole;1-(bromomethyl)-4-(2-methoxyethoxy)benzene
CID 157420513
N-benzyl-N-[1-(5-bromo-1H-indol-3-yl)ethyl]hydroxylamine;N-[1-(5-bromo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-phenylmethanimine oxide;tert-butyl N-[2-[benzyl(hydroxy)amino]-2-(6-bromo-1H-indol-3-yl)ethyl]carbamate;tert-butyl N-[2-[benzyl(hydroxy)amino]-2-(6-methoxy-1H-indol-3-yl)ethyl]carbamate;tert-butyl N-[2-(hydroxyamino)-2-(1H-indol-3-yl)ethyl]carbamate;tert-butyl N-hydroxy-N-[1-(1H-indol-3-yl)-3-methylbutyl]carbamate
CID 157424324
N-[1-(5-bromo-1H-indol-3-yl)ethyl]-1-phenylmethanimine oxide;N-[1-(5-bromo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-(4-methoxyphenyl)methanimine oxide;N-[1-(5-bromo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-phenylmethanimine oxide;N-[1-(5-bromo-1H-indol-3-yl)propyl]-1-phenylmethanimine oxide
CID 157844145
6-bromo-1H-indole;tert-butyl 6-bromoindole-1-carboxylate;tert-butyl 6-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]indole-1-carboxylate;tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate;7-(diethylamino)-3-(1H-indol-6-yl)-4-methylchromen-2-one
CID 158190157
bis(N,N-dimethyl-2-(4-propoxy-1H-indol-3-yl)ethanamine);bis(2-(4-propoxy-1H-indol-3-yl)ethanamine);bis(N-[2-(4-propoxy-1H-indol-3-yl)ethyl]acetamide);dihydrochloride
CID 158716765
3-[4-(6-bromo-1-methylindol-3-yl)-3-fluorophenoxy]-N-methylpropan-1-amine;bis(tert-butyl N-[3-[4-(6-bromo-1-methylindol-3-yl)-3-fluorophenoxy]propyl]-N-methylcarbamate)
CID 159804866
3-[4-(6-bromo-1H-indol-3-yl)-3-fluorophenoxy]-N-methylpropan-1-amine;tert-butyl N-[3-[4-(6-bromo-1H-indol-3-yl)-3-fluorophenoxy]propyl]-N-methylcarbamate;tert-butyl N-[3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]-N-methylcarbamate
CID 160355906
tert-butyl 3-[5-[(2S)-1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]-3-pyridinyl]indole-1-carboxylate;3-[5-[(2S)-pyrrolidin-2-yl]-3-pyridinyl]-1H-indole
CID 160400833
tert-butyl 4-(2-pyrrolidin-1-ylethoxy)indole-1-carboxylate;4-(2-pyrrolidin-1-ylethoxy)-1H-indole
CID 160632233
tert-butyl 6-phenylmethoxyindole-1-carboxylate;6-phenylmethoxy-1H-indole
CID 160822244
3-bromo-5-isocyano-1-[[4-(2-methoxyethoxy)phenyl]methyl]indole;3-(3-ethylphenyl)-5-isocyano-1-[[4-(2-methoxyethoxy)phenyl]methyl]indole;N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 161059997

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-butoxy-1H-indole;6-butoxy-1H-indole;tert-butyl 3-bromo-6-butoxyindole-1-carboxylate;tert-butyl 6-butoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate?
The IUPAC name of 3-bromo-6-butoxy-1H-indole;6-butoxy-1H-indole;tert-butyl 3-bromo-6-butoxyindole-1-carboxylate;tert-butyl 6-butoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate (CID 160701436) is 3-bromo-6-butoxy-1H-indole;6-butoxy-1H-indole;tert-butyl 3-bromo-6-butoxyindole-1-carboxylate;tert-butyl 6-butoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate.
What is the SMILES notation for 3-bromo-6-butoxy-1H-indole;6-butoxy-1H-indole;tert-butyl 3-bromo-6-butoxyindole-1-carboxylate;tert-butyl 6-butoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate?
The canonical SMILES for 3-bromo-6-butoxy-1H-indole;6-butoxy-1H-indole;tert-butyl 3-bromo-6-butoxyindole-1-carboxylate;tert-butyl 6-butoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate is CCCCOc1ccc2c(B3OC(C)(C)C(C)(C)O3)cn(C(=O)OC(C)(C)C)c2c1.CCCCOc1ccc2c(Br)c[nH]c2c1.CCCCOc1ccc2c(Br)cn(C(=O)OC(C)(C)C)c2c1.CCCCOc1ccc2cc[nH]c2c1.
What is the InChIKey of 3-bromo-6-butoxy-1H-indole;6-butoxy-1H-indole;tert-butyl 3-bromo-6-butoxyindole-1-carboxylate;tert-butyl 6-butoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate?
The InChIKey is RQQZKYYJXSYTGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34BNO5.C17H22BrNO3.C12H14BrNO.C12H15NO/c1-9-10-13-27-16-11-12-17-18(24-29-22(5,6)23(7,8)30-24)15-25(19(17)14-16)20(26)28-21(2,3)4;1-5-6-9-21-12-7-8-13-14(18)11-19(15(13)10-12)16(20)22-17(2,3)4;1-2-3-6-15-9-4-5-10-11(13)8-14-12(10)7-9;1-2-3-8-14-11-5-4-10-6-7-13-12(10)9-11/h11-12,14-15H,9-10,13H2,1-8H3;7-8,10-11H,5-6,9H2,1-4H3;4-5,7-8,14H,2-3,6H2,1H3;4-7,9,13H,2-3,8H2,1H3.
What are the key properties of 3-bromo-6-butoxy-1H-indole;6-butoxy-1H-indole;tert-butyl 3-bromo-6-butoxyindole-1-carboxylate;tert-butyl 6-butoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate?
3-bromo-6-butoxy-1H-indole;6-butoxy-1H-indole;tert-butyl 3-bromo-6-butoxyindole-1-carboxylate;tert-butyl 6-butoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate has a molecular weight of 1241.02 g/mol, XLogP of 17.72, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-butoxy-1H-indole;6-butoxy-1H-indole;tert-butyl 3-bromo-6-butoxyindole-1-carboxylate;tert-butyl 6-butoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate is sourced from PubChem (CID 160701436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).