(5-bromo-4-chloro-1H-indol-3-yl) butanoate

C12H11BrClNO2 — CID 688404

IUPAC(5-bromo-4-chloro-1H-indol-3-yl) butanoate
SMILESCCCC(=O)Oc1c[nH]c2ccc(Br)c(Cl)c12
InChIInChI=1S/C12H11BrClNO2/c1-2-3-10(16)17-9-6-15-8-5-4-7(13)12(14)11(8)9/h4-6,15H,2-3H2,1H3
InChIKeyUKTKOBRRRRODGL-UHFFFAOYSA-N
MW316.58 g/mol
LogP4.29
Rot. Bonds3

About (5-bromo-4-chloro-1H-indol-3-yl) butanoate

(5-bromo-4-chloro-1H-indol-3-yl) butanoate (PubChem CID 688404) has the molecular formula C12H11BrClNO2 and a molecular weight of 316.58 g/mol. Its IUPAC name is (5-bromo-4-chloro-1H-indol-3-yl) butanoate.

Molecular Properties

Compound Name(5-bromo-4-chloro-1H-indol-3-yl) butanoate
PubChem CID688404
Molecular FormulaC12H11BrClNO2
Molecular Weight316.58 g/mol
Exact Mass314.97
IUPAC Name(5-bromo-4-chloro-1H-indol-3-yl) butanoate
SMILESCCCC(=O)Oc1c[nH]c2ccc(Br)c(Cl)c12
InChIInChI=1S/C12H11BrClNO2/c1-2-3-10(16)17-9-6-15-8-5-4-7(13)12(14)11(8)9/h4-6,15H,2-3H2,1H3
InChIKeyUKTKOBRRRRODGL-UHFFFAOYSA-N
XLogP4.29
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.58
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Indoxyl acetate
CID 11841
X-Gal
CID 65181
Butanoic acid, 1H-indol-3-yl ester
CID 78047
N-acetyl-5-bromoindolyl acetate
CID 118505
5-Bromo-4-chloro-3-indolyl phosphate
CID 65409
(5-Bromo-4-chloro-3-indolyl)-A-D-mannose
CID 5289587
1H-Indol-3-ol, 5-bromo-, 3-acetate
CID 87075
5-Bromo-4-chloro-1H-indol-3-yl hexopyranoside
CID 619018
5-Bromo-4-chloro-3-indolyl beta-D-glucopyranoside
CID 84982
5-bromo-4-chloro-1H-indol-3-yl octanoate
CID 3649549
5-Bromo-6-chloro-3-indolyl caprylate
CID 9951392
X-alpha-Gal
CID 10173103

Frequently Asked Questions

What is the IUPAC name of (5-bromo-4-chloro-1H-indol-3-yl) butanoate?
The IUPAC name of (5-bromo-4-chloro-1H-indol-3-yl) butanoate (CID 688404) is (5-bromo-4-chloro-1H-indol-3-yl) butanoate.
What is the SMILES notation for (5-bromo-4-chloro-1H-indol-3-yl) butanoate?
The canonical SMILES for (5-bromo-4-chloro-1H-indol-3-yl) butanoate is CCCC(=O)Oc1c[nH]c2ccc(Br)c(Cl)c12.
What is the InChIKey of (5-bromo-4-chloro-1H-indol-3-yl) butanoate?
The InChIKey is UKTKOBRRRRODGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClNO2/c1-2-3-10(16)17-9-6-15-8-5-4-7(13)12(14)11(8)9/h4-6,15H,2-3H2,1H3.
What are the key properties of (5-bromo-4-chloro-1H-indol-3-yl) butanoate?
(5-bromo-4-chloro-1H-indol-3-yl) butanoate has a molecular weight of 316.58 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-4-chloro-1H-indol-3-yl) butanoate is sourced from PubChem (CID 688404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).