[5-(2-bromoethyl)-6-chloro-1H-indol-3-yl] 2,2-dimethylpropanoate

C15H17BrClNO2 — CID 174593602

IUPAC[5-(2-bromoethyl)-6-chloro-1H-indol-3-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1c[nH]c2cc(Cl)c(CCBr)cc12
InChIInChI=1S/C15H17BrClNO2/c1-15(2,3)14(19)20-13-8-18-12-7-11(17)9(4-5-16)6-10(12)13/h6-8,18H,4-5H2,1-3H3
InChIKeyXTWGNLDPDASMNZ-UHFFFAOYSA-N
MW358.66 g/mol
LogP4.71
Rot. Bonds3

About [5-(2-bromoethyl)-6-chloro-1H-indol-3-yl] 2,2-dimethylpropanoate

[5-(2-bromoethyl)-6-chloro-1H-indol-3-yl] 2,2-dimethylpropanoate (PubChem CID 174593602) has the molecular formula C15H17BrClNO2 and a molecular weight of 358.66 g/mol. Its IUPAC name is [5-(2-bromoethyl)-6-chloro-1H-indol-3-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[5-(2-bromoethyl)-6-chloro-1H-indol-3-yl] 2,2-dimethylpropanoate
PubChem CID174593602
Molecular FormulaC15H17BrClNO2
Molecular Weight358.66 g/mol
Exact Mass357.01
IUPAC Name[5-(2-bromoethyl)-6-chloro-1H-indol-3-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1c[nH]c2cc(Cl)c(CCBr)cc12
InChIInChI=1S/C15H17BrClNO2/c1-15(2,3)14(19)20-13-8-18-12-7-11(17)9(4-5-16)6-10(12)13/h6-8,18H,4-5H2,1-3H3
InChIKeyXTWGNLDPDASMNZ-UHFFFAOYSA-N
XLogP4.71
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.66
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [5-(2-bromoethyl)-6-chloro-1H-indol-3-yl] 2,2-dimethylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(7-chloro-5-methyl-1H-indol-3-yl) 2,2-dimethylpropanoate
CID 174468131
(5-ethenyl-1H-indol-3-yl) 2,2-dimethylpropanoate
CID 174797604
(5-chloro-7-methyl-1H-indol-3-yl) 2,2-dimethylpropanoate
CID 174455504
4-(6-chloro-5-methoxy-1H-indol-3-yl)butan-2-one
CID 82499388
4-(6-chloro-5-methoxy-1H-indol-3-yl)-N-ethylbutanamide
CID 67673227
2-chloro-1-(5,6-dimethoxy-1H-indol-3-yl)ethanone
CID 907553
bis(5-bromo-6-chloro-1H-indol-3-yl) sulfate
CID 19432323
(2,4-dichloronaphthalen-1-yl) 2,2-dimethylpropanoate
CID 91734569
[4-(1H-benzimidazol-2-yl)-2-chlorophenyl] 2,2-dimethylpropanoate
CID 10268363
1-[6-chloro-5-(methylidene-λ3-iodanyl)-1H-indol-3-yl]propan-2-one
CID 163768775
1-(6-chloro-5-methyl-1H-indol-3-yl)-2-methylpropan-2-amine
CID 96594113
[4-(bromomethyl)-2-methoxyphenyl] 2,2-dimethylpropanoate
CID 142704760

Frequently Asked Questions

What is the IUPAC name of [5-(2-bromoethyl)-6-chloro-1H-indol-3-yl] 2,2-dimethylpropanoate?
The IUPAC name of [5-(2-bromoethyl)-6-chloro-1H-indol-3-yl] 2,2-dimethylpropanoate (CID 174593602) is [5-(2-bromoethyl)-6-chloro-1H-indol-3-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [5-(2-bromoethyl)-6-chloro-1H-indol-3-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [5-(2-bromoethyl)-6-chloro-1H-indol-3-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)Oc1c[nH]c2cc(Cl)c(CCBr)cc12.
What is the InChIKey of [5-(2-bromoethyl)-6-chloro-1H-indol-3-yl] 2,2-dimethylpropanoate?
The InChIKey is XTWGNLDPDASMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrClNO2/c1-15(2,3)14(19)20-13-8-18-12-7-11(17)9(4-5-16)6-10(12)13/h6-8,18H,4-5H2,1-3H3.
What are the key properties of [5-(2-bromoethyl)-6-chloro-1H-indol-3-yl] 2,2-dimethylpropanoate?
[5-(2-bromoethyl)-6-chloro-1H-indol-3-yl] 2,2-dimethylpropanoate has a molecular weight of 358.66 g/mol, XLogP of 4.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-bromoethyl)-6-chloro-1H-indol-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174593602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).