tert-butyl 3-bromo-5,7-dimethylindole-1-carboxylate;tert-butyl 5,7-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate;5,7-dimethyl-1H-indole;5,7-dimethyl-1H-indole-2,3-dione

C56H68BBrN4O8 — CID 161128291

IUPACtert-butyl 3-bromo-5,7-dimethylindole-1-carboxylate;tert-butyl 5,7-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate;5,7-dimethyl-1H-indole;5,7-dimethyl-1H-indole-2,3-dione
SMILESCc1cc(C)c2[nH]ccc2c1.Cc1cc(C)c2c(c1)C(=O)C(=O)N2.Cc1cc(C)c2c(c1)c(B1OC(C)(C)C(C)(C)O1)cn2C(=O)OC(C)(C)C.Cc1cc(C)c2c(c1)c(Br)cn2C(=O)OC(C)(C)C
InChIInChI=1S/C21H30BNO4.C15H18BrNO2.C10H9NO2.C10H11N/c1-13-10-14(2)17-15(11-13)16(12-23(17)18(24)25-19(3,4)5)22-26-20(6,7)21(8,9)27-22;1-9-6-10(2)13-11(7-9)12(16)8-17(13)14(18)19-15(3,4)5;1-5-3-6(2)8-7(4-5)9(12)10(13)11-8;1-7-5-8(2)10-9(6-7)3-4-11-10/h10-12H,1-9H3;6-8H,1-5H3;3-4H,1-2H3,(H,11,12,13);3-6,11H,1-2H3
InChIKeyULVODHVJWFWSKN-UHFFFAOYSA-N
MW1015.90 g/mol
LogP13.37
Rot. Bonds1

About tert-butyl 3-bromo-5,7-dimethylindole-1-carboxylate;tert-butyl 5,7-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate;5,7-dimethyl-1H-indole;5,7-dimethyl-1H-indole-2,3-dione

tert-butyl 3-bromo-5,7-dimethylindole-1-carboxylate;tert-butyl 5,7-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate;5,7-dimethyl-1H-indole;5,7-dimethyl-1H-indole-2,3-dione (PubChem CID 161128291) has the molecular formula C56H68BBrN4O8 and a molecular weight of 1015.90 g/mol. Its IUPAC name is tert-butyl 3-bromo-5,7-dimethylindole-1-carboxylate;tert-butyl 5,7-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate;5,7-dimethyl-1H-indole;5,7-dimethyl-1H-indole-2,3-dione.

Molecular Properties

Compound Nametert-butyl 3-bromo-5,7-dimethylindole-1-carboxylate;tert-butyl 5,7-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate;5,7-dimethyl-1H-indole;5,7-dimethyl-1H-indole-2,3-dione
PubChem CID161128291
Molecular FormulaC56H68BBrN4O8
Molecular Weight1015.90 g/mol
Exact Mass1014.43
IUPAC Nametert-butyl 3-bromo-5,7-dimethylindole-1-carboxylate;tert-butyl 5,7-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate;5,7-dimethyl-1H-indole;5,7-dimethyl-1H-indole-2,3-dione
SMILESCc1cc(C)c2[nH]ccc2c1.Cc1cc(C)c2c(c1)C(=O)C(=O)N2.Cc1cc(C)c2c(c1)c(B1OC(C)(C)C(C)(C)O1)cn2C(=O)OC(C)(C)C.Cc1cc(C)c2c(c1)c(Br)cn2C(=O)OC(C)(C)C
InChIInChI=1S/C21H30BNO4.C15H18BrNO2.C10H9NO2.C10H11N/c1-13-10-14(2)17-15(11-13)16(12-23(17)18(24)25-19(3,4)5)22-26-20(6,7)21(8,9)27-22;1-9-6-10(2)13-11(7-9)12(16)8-17(13)14(18)19-15(3,4)5;1-5-3-6(2)8-7(4-5)9(12)10(13)11-8;1-7-5-8(2)10-9(6-7)3-4-11-10/h10-12H,1-9H3;6-8H,1-5H3;3-4H,1-2H3,(H,11,12,13);3-6,11H,1-2H3
InChIKeyULVODHVJWFWSKN-UHFFFAOYSA-N
XLogP13.37
TPSA142.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001015.90
LogP ≤ 513.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl 3-bromo-5,7-dimethylindole-1-carboxylate;tert-butyl 5,7-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate;5,7-dimethyl-1H-indole;5,7-dimethyl-1H-indole-2,3-dione with MolForge

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Related Compounds

(2S)-1-(1H-indole-3-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1H-indole-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 58768790
(2R)-1-(1H-indole-3-carbonyl)-N-[4-[(E)-2-[4-[[(2R)-1-(1H-indole-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]vinyl]phenyl]pyrrolidine-2-carboxamide
CID 71598193
t-butyl 3-{1,2-bis[2-(1H-indol-3-yl)-2-oxoacetamido]-ethyl}-1H-indole-1-carboxylate
CID 146020016
tert-butyl N-[3-[[2-(6-bromo-1H-indol-3-yl)-2-oxo-acetyl]amino]propyl]-N-[8-[3-[[2-(6-bromo-1H-indol-3-yl)-2-oxo-acetyl]amino]propyl-tert-butoxycarbonyl-amino]octyl]carbamate
CID 129905645
(2S)-1-(1H-indole-7-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1H-indole-7-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 58768704
tert-butyl 3-[(2S)-2-[[4-[(E)-2-[4-[[(2S)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carbonyl]indole-1-carboxylate
CID 58768810
prop-1-en-2-yl 3-[(2S)-2-[[4-[(E)-2-[4-[[(2S)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carbonyl]indole-1-carboxylate
CID 66824965
5-bromo-1H-indole-7-carboxamide;tert-butyl 7-[bis[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-5-bromoindole-1-carboxylate
CID 69576386
(2S)-1-(1H-indole-3-carbonyl)-N-[4-[2-[4-[[(2S)-1-(1H-indole-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 90959443
(2S)-1-(1H-indole-7-carbonyl)-N-[4-[2-[4-[[(2S)-1-(1H-indole-7-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 91314866
tert-butyl 3-[(2S)-2-[[4-[2-[4-[[(2S)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carbonyl]indole-1-carboxylate
CID 91465021
tert-butyl 3-(5-bromo-1H-indol-3-yl)-4-[2-(5-methyl-1H-indol-3-yl)-2-oxoacetyl]piperazine-1-carboxylate
CID 121296427

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-bromo-5,7-dimethylindole-1-carboxylate;tert-butyl 5,7-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate;5,7-dimethyl-1H-indole;5,7-dimethyl-1H-indole-2,3-dione?
The IUPAC name of tert-butyl 3-bromo-5,7-dimethylindole-1-carboxylate;tert-butyl 5,7-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate;5,7-dimethyl-1H-indole;5,7-dimethyl-1H-indole-2,3-dione (CID 161128291) is tert-butyl 3-bromo-5,7-dimethylindole-1-carboxylate;tert-butyl 5,7-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate;5,7-dimethyl-1H-indole;5,7-dimethyl-1H-indole-2,3-dione.
What is the SMILES notation for tert-butyl 3-bromo-5,7-dimethylindole-1-carboxylate;tert-butyl 5,7-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate;5,7-dimethyl-1H-indole;5,7-dimethyl-1H-indole-2,3-dione?
The canonical SMILES for tert-butyl 3-bromo-5,7-dimethylindole-1-carboxylate;tert-butyl 5,7-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate;5,7-dimethyl-1H-indole;5,7-dimethyl-1H-indole-2,3-dione is Cc1cc(C)c2[nH]ccc2c1.Cc1cc(C)c2c(c1)C(=O)C(=O)N2.Cc1cc(C)c2c(c1)c(B1OC(C)(C)C(C)(C)O1)cn2C(=O)OC(C)(C)C.Cc1cc(C)c2c(c1)c(Br)cn2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-bromo-5,7-dimethylindole-1-carboxylate;tert-butyl 5,7-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate;5,7-dimethyl-1H-indole;5,7-dimethyl-1H-indole-2,3-dione?
The InChIKey is ULVODHVJWFWSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30BNO4.C15H18BrNO2.C10H9NO2.C10H11N/c1-13-10-14(2)17-15(11-13)16(12-23(17)18(24)25-19(3,4)5)22-26-20(6,7)21(8,9)27-22;1-9-6-10(2)13-11(7-9)12(16)8-17(13)14(18)19-15(3,4)5;1-5-3-6(2)8-7(4-5)9(12)10(13)11-8;1-7-5-8(2)10-9(6-7)3-4-11-10/h10-12H,1-9H3;6-8H,1-5H3;3-4H,1-2H3,(H,11,12,13);3-6,11H,1-2H3.
What are the key properties of tert-butyl 3-bromo-5,7-dimethylindole-1-carboxylate;tert-butyl 5,7-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate;5,7-dimethyl-1H-indole;5,7-dimethyl-1H-indole-2,3-dione?
tert-butyl 3-bromo-5,7-dimethylindole-1-carboxylate;tert-butyl 5,7-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate;5,7-dimethyl-1H-indole;5,7-dimethyl-1H-indole-2,3-dione has a molecular weight of 1015.90 g/mol, XLogP of 13.37, 1 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-bromo-5,7-dimethylindole-1-carboxylate;tert-butyl 5,7-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate;5,7-dimethyl-1H-indole;5,7-dimethyl-1H-indole-2,3-dione is sourced from PubChem (CID 161128291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).