ethyl 3-(4-bromo-1H-indol-3-yl)butanoate;ethyl 3-(4-methyl-1H-indol-3-yl)butanoate;3-(4-methyl-1H-indol-3-yl)butanoic acid

C42H50BrN3O6 — CID 161095057

IUPACethyl 3-(4-bromo-1H-indol-3-yl)butanoate;ethyl 3-(4-methyl-1H-indol-3-yl)butanoate;3-(4-methyl-1H-indol-3-yl)butanoic acid
SMILESCCOC(=O)CC(C)c1c[nH]c2cccc(Br)c12.CCOC(=O)CC(C)c1c[nH]c2cccc(C)c12.Cc1cccc2[nH]cc(C(C)CC(=O)O)c12
InChIInChI=1S/C15H19NO2.C14H16BrNO2.C13H15NO2/c1-4-18-14(17)8-11(3)12-9-16-13-7-5-6-10(2)15(12)13;1-3-18-13(17)7-9(2)10-8-16-12-6-4-5-11(15)14(10)12;1-8-4-3-5-11-13(8)10(7-14-11)9(2)6-12(15)16/h5-7,9,11,16H,4,8H2,1-3H3;4-6,8-9,16H,3,7H2,1-2H3;3-5,7,9,14H,6H2,1-2H3,(H,15,16)
InChIKeyUHRKMGJWWQDLND-UHFFFAOYSA-N
MW772.78 g/mol
LogP10.57
Rot. Bonds11

About ethyl 3-(4-bromo-1H-indol-3-yl)butanoate;ethyl 3-(4-methyl-1H-indol-3-yl)butanoate;3-(4-methyl-1H-indol-3-yl)butanoic acid

ethyl 3-(4-bromo-1H-indol-3-yl)butanoate;ethyl 3-(4-methyl-1H-indol-3-yl)butanoate;3-(4-methyl-1H-indol-3-yl)butanoic acid (PubChem CID 161095057) has the molecular formula C42H50BrN3O6 and a molecular weight of 772.78 g/mol. Its IUPAC name is ethyl 3-(4-bromo-1H-indol-3-yl)butanoate;ethyl 3-(4-methyl-1H-indol-3-yl)butanoate;3-(4-methyl-1H-indol-3-yl)butanoic acid.

Molecular Properties

Compound Nameethyl 3-(4-bromo-1H-indol-3-yl)butanoate;ethyl 3-(4-methyl-1H-indol-3-yl)butanoate;3-(4-methyl-1H-indol-3-yl)butanoic acid
PubChem CID161095057
Molecular FormulaC42H50BrN3O6
Molecular Weight772.78 g/mol
Exact Mass771.29
IUPAC Nameethyl 3-(4-bromo-1H-indol-3-yl)butanoate;ethyl 3-(4-methyl-1H-indol-3-yl)butanoate;3-(4-methyl-1H-indol-3-yl)butanoic acid
SMILESCCOC(=O)CC(C)c1c[nH]c2cccc(Br)c12.CCOC(=O)CC(C)c1c[nH]c2cccc(C)c12.Cc1cccc2[nH]cc(C(C)CC(=O)O)c12
InChIInChI=1S/C15H19NO2.C14H16BrNO2.C13H15NO2/c1-4-18-14(17)8-11(3)12-9-16-13-7-5-6-10(2)15(12)13;1-3-18-13(17)7-9(2)10-8-16-12-6-4-5-11(15)14(10)12;1-8-4-3-5-11-13(8)10(7-14-11)9(2)6-12(15)16/h5-7,9,11,16H,4,8H2,1-3H3;4-6,8-9,16H,3,7H2,1-2H3;3-5,7,9,14H,6H2,1-2H3,(H,15,16)
InChIKeyUHRKMGJWWQDLND-UHFFFAOYSA-N
XLogP10.57
TPSA137.27 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.78
LogP ≤ 510.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze ethyl 3-(4-bromo-1H-indol-3-yl)butanoate;ethyl 3-(4-methyl-1H-indol-3-yl)butanoate;3-(4-methyl-1H-indol-3-yl)butanoic acid with MolForge

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Related Compounds

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(2R)-3-(4-bromo-1H-indol-3-yl)-2-(tritylamino)propanoic acid
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diethyl 2-[2-(2-bromophenyl)-1-(1H-indol-3-yl)ethyl]propanedioate
CID 135011961
ethyl 3,3-bis(1H-indol-3-yl)propanoate
CID 101485420
3-(4-Bromo-1h-indol-3-yl)propanoic acid
CID 28806342
3-(1H-Indol-6-yl)-3-(1H-indol-3-yl)-propionic acid ethyl ester
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CID 69165617
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ethyl 3-(6-benzyl-1H-indol-3-yl)-3-(2-methylphenyl)propanoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-bromo-1H-indol-3-yl)butanoate;ethyl 3-(4-methyl-1H-indol-3-yl)butanoate;3-(4-methyl-1H-indol-3-yl)butanoic acid?
The IUPAC name of ethyl 3-(4-bromo-1H-indol-3-yl)butanoate;ethyl 3-(4-methyl-1H-indol-3-yl)butanoate;3-(4-methyl-1H-indol-3-yl)butanoic acid (CID 161095057) is ethyl 3-(4-bromo-1H-indol-3-yl)butanoate;ethyl 3-(4-methyl-1H-indol-3-yl)butanoate;3-(4-methyl-1H-indol-3-yl)butanoic acid.
What is the SMILES notation for ethyl 3-(4-bromo-1H-indol-3-yl)butanoate;ethyl 3-(4-methyl-1H-indol-3-yl)butanoate;3-(4-methyl-1H-indol-3-yl)butanoic acid?
The canonical SMILES for ethyl 3-(4-bromo-1H-indol-3-yl)butanoate;ethyl 3-(4-methyl-1H-indol-3-yl)butanoate;3-(4-methyl-1H-indol-3-yl)butanoic acid is CCOC(=O)CC(C)c1c[nH]c2cccc(Br)c12.CCOC(=O)CC(C)c1c[nH]c2cccc(C)c12.Cc1cccc2[nH]cc(C(C)CC(=O)O)c12.
What is the InChIKey of ethyl 3-(4-bromo-1H-indol-3-yl)butanoate;ethyl 3-(4-methyl-1H-indol-3-yl)butanoate;3-(4-methyl-1H-indol-3-yl)butanoic acid?
The InChIKey is UHRKMGJWWQDLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2.C14H16BrNO2.C13H15NO2/c1-4-18-14(17)8-11(3)12-9-16-13-7-5-6-10(2)15(12)13;1-3-18-13(17)7-9(2)10-8-16-12-6-4-5-11(15)14(10)12;1-8-4-3-5-11-13(8)10(7-14-11)9(2)6-12(15)16/h5-7,9,11,16H,4,8H2,1-3H3;4-6,8-9,16H,3,7H2,1-2H3;3-5,7,9,14H,6H2,1-2H3,(H,15,16).
What are the key properties of ethyl 3-(4-bromo-1H-indol-3-yl)butanoate;ethyl 3-(4-methyl-1H-indol-3-yl)butanoate;3-(4-methyl-1H-indol-3-yl)butanoic acid?
ethyl 3-(4-bromo-1H-indol-3-yl)butanoate;ethyl 3-(4-methyl-1H-indol-3-yl)butanoate;3-(4-methyl-1H-indol-3-yl)butanoic acid has a molecular weight of 772.78 g/mol, XLogP of 10.57, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-bromo-1H-indol-3-yl)butanoate;ethyl 3-(4-methyl-1H-indol-3-yl)butanoate;3-(4-methyl-1H-indol-3-yl)butanoic acid is sourced from PubChem (CID 161095057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).