2-bromobutane;1-butan-2-yl-2,3-dimethylindole;carbon dioxide;methyl 2-methyl-1H-indole-3-carboxylate

C30H39BrN2O4 — CID 157370100

IUPAC2-bromobutane;1-butan-2-yl-2,3-dimethylindole;carbon dioxide;methyl 2-methyl-1H-indole-3-carboxylate
SMILESCCC(C)Br.CCC(C)n1c(C)c(C)c2ccccc21.COC(=O)c1c(C)[nH]c2ccccc12.O=C=O
InChIInChI=1S/C14H19N.C11H11NO2.C4H9Br.CO2/c1-5-10(2)15-12(4)11(3)13-8-6-7-9-14(13)15;1-7-10(11(13)14-2)8-5-3-4-6-9(8)12-7;1-3-4(2)5;2-1-3/h6-10H,5H2,1-4H3;3-6,12H,1-2H3;4H,3H2,1-2H3;
InChIKeyBJQTUPANLCQKGQ-UHFFFAOYSA-N
MW571.56 g/mol
LogP8.09
Rot. Bonds4

About 2-bromobutane;1-butan-2-yl-2,3-dimethylindole;carbon dioxide;methyl 2-methyl-1H-indole-3-carboxylate

2-bromobutane;1-butan-2-yl-2,3-dimethylindole;carbon dioxide;methyl 2-methyl-1H-indole-3-carboxylate (PubChem CID 157370100) has the molecular formula C30H39BrN2O4 and a molecular weight of 571.56 g/mol. Its IUPAC name is 2-bromobutane;1-butan-2-yl-2,3-dimethylindole;carbon dioxide;methyl 2-methyl-1H-indole-3-carboxylate.

Molecular Properties

Compound Name2-bromobutane;1-butan-2-yl-2,3-dimethylindole;carbon dioxide;methyl 2-methyl-1H-indole-3-carboxylate
PubChem CID157370100
Molecular FormulaC30H39BrN2O4
Molecular Weight571.56 g/mol
Exact Mass570.21
IUPAC Name2-bromobutane;1-butan-2-yl-2,3-dimethylindole;carbon dioxide;methyl 2-methyl-1H-indole-3-carboxylate
SMILESCCC(C)Br.CCC(C)n1c(C)c(C)c2ccccc21.COC(=O)c1c(C)[nH]c2ccccc12.O=C=O
InChIInChI=1S/C14H19N.C11H11NO2.C4H9Br.CO2/c1-5-10(2)15-12(4)11(3)13-8-6-7-9-14(13)15;1-7-10(11(13)14-2)8-5-3-4-6-9(8)12-7;1-3-4(2)5;2-1-3/h6-10H,5H2,1-4H3;3-6,12H,1-2H3;4H,3H2,1-2H3;
InChIKeyBJQTUPANLCQKGQ-UHFFFAOYSA-N
XLogP8.09
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.56
LogP ≤ 58.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Tropisetron
CID 656665
Tropisetron hydrochloride
CID 656664
Caulerpin
CID 5326018
8-Methyl-8-azabicyclo(3.2.1)octan-3-yl 1H-indole-3-carboxylate
CID 5595
(3-endo)-8-Methyl-8-azabicyclo[3.2.1]oct-3-yl 1H-indole-3-carboxylic acid ester monohydrochloride
CID 9818540
(1-butylpiperidin-4-yl)methyl 1H-indole-3-carboxylate
CID 10852772
diselenobis(1H-indole) deriv. 22
CID 5328099
3-Tropanylindole-3-carboxylate methiodide
CID 11957728
methyl 9H-carbazole-1-carboxylate
CID 643304
(8-Methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2-fluoroethyl)-2-methylindole-3-carboxylate
CID 118436771
tert-butyl 2-({3-[(tert-butoxy)carbonyl]-1-methyl-1H-indol-2-yl}diselanyl)-1-methyl-1H-indole-3-carboxylate
CID 5328098
[(1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate
CID 2063311

Frequently Asked Questions

What is the IUPAC name of 2-bromobutane;1-butan-2-yl-2,3-dimethylindole;carbon dioxide;methyl 2-methyl-1H-indole-3-carboxylate?
The IUPAC name of 2-bromobutane;1-butan-2-yl-2,3-dimethylindole;carbon dioxide;methyl 2-methyl-1H-indole-3-carboxylate (CID 157370100) is 2-bromobutane;1-butan-2-yl-2,3-dimethylindole;carbon dioxide;methyl 2-methyl-1H-indole-3-carboxylate.
What is the SMILES notation for 2-bromobutane;1-butan-2-yl-2,3-dimethylindole;carbon dioxide;methyl 2-methyl-1H-indole-3-carboxylate?
The canonical SMILES for 2-bromobutane;1-butan-2-yl-2,3-dimethylindole;carbon dioxide;methyl 2-methyl-1H-indole-3-carboxylate is CCC(C)Br.CCC(C)n1c(C)c(C)c2ccccc21.COC(=O)c1c(C)[nH]c2ccccc12.O=C=O.
What is the InChIKey of 2-bromobutane;1-butan-2-yl-2,3-dimethylindole;carbon dioxide;methyl 2-methyl-1H-indole-3-carboxylate?
The InChIKey is BJQTUPANLCQKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N.C11H11NO2.C4H9Br.CO2/c1-5-10(2)15-12(4)11(3)13-8-6-7-9-14(13)15;1-7-10(11(13)14-2)8-5-3-4-6-9(8)12-7;1-3-4(2)5;2-1-3/h6-10H,5H2,1-4H3;3-6,12H,1-2H3;4H,3H2,1-2H3;.
What are the key properties of 2-bromobutane;1-butan-2-yl-2,3-dimethylindole;carbon dioxide;methyl 2-methyl-1H-indole-3-carboxylate?
2-bromobutane;1-butan-2-yl-2,3-dimethylindole;carbon dioxide;methyl 2-methyl-1H-indole-3-carboxylate has a molecular weight of 571.56 g/mol, XLogP of 8.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromobutane;1-butan-2-yl-2,3-dimethylindole;carbon dioxide;methyl 2-methyl-1H-indole-3-carboxylate is sourced from PubChem (CID 157370100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).