1-(4-bromobutyl)-6-chloroindole

C12H13BrClN — CID 135074562

IUPAC1-(4-bromobutyl)-6-chloroindole
SMILESClc1ccc2ccn(CCCCBr)c2c1
InChIInChI=1S/C12H13BrClN/c13-6-1-2-7-15-8-5-10-3-4-11(14)9-12(10)15/h3-5,8-9H,1-2,6-7H2
InChIKeyWDXBXJSFGFYCMA-UHFFFAOYSA-N
MW286.60 g/mol
LogP4.47
Rot. Bonds4

About 1-(4-bromobutyl)-6-chloroindole

1-(4-bromobutyl)-6-chloroindole (PubChem CID 135074562) has the molecular formula C12H13BrClN and a molecular weight of 286.60 g/mol. Its IUPAC name is 1-(4-bromobutyl)-6-chloroindole.

Molecular Properties

Compound Name1-(4-bromobutyl)-6-chloroindole
PubChem CID135074562
Molecular FormulaC12H13BrClN
Molecular Weight286.60 g/mol
Exact Mass284.99
IUPAC Name1-(4-bromobutyl)-6-chloroindole
SMILESClc1ccc2ccn(CCCCBr)c2c1
InChIInChI=1S/C12H13BrClN/c13-6-1-2-7-15-8-5-10-3-4-11(14)9-12(10)15/h3-5,8-9H,1-2,6-7H2
InChIKeyWDXBXJSFGFYCMA-UHFFFAOYSA-N
XLogP4.47
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.60
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-6-chloroindole
CID 67583801
5-(6-chloroindol-1-yl)pentanamide
CID 114281787
5-(6-chloroindol-1-yl)pentan-2-one
CID 62023769
6-chloro-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]indole
CID 116620454
6-chloro-1-(2-pyrrolidin-1-ylethyl)indole
CID 116620684
2-[2-(6-chloroindol-1-yl)ethoxy]ethanol
CID 116620626
4-(6-bromoindol-1-yl)butan-1-amine
CID 62566051
6-chloro-1-(2-pyridin-2-ylethyl)indole
CID 116620589
2-chloro-N-[2-(6-chloroindol-1-yl)ethyl]aniline
CID 63504515
1-(2-bromoethyl)-6-methylindole
CID 130577129
1-(3-aminopropyl)indole-6-carboxylic acid
CID 83946639
4-(6-bromoindol-1-yl)butan-1-ol
CID 116621821

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromobutyl)-6-chloroindole?
The IUPAC name of 1-(4-bromobutyl)-6-chloroindole (CID 135074562) is 1-(4-bromobutyl)-6-chloroindole.
What is the SMILES notation for 1-(4-bromobutyl)-6-chloroindole?
The canonical SMILES for 1-(4-bromobutyl)-6-chloroindole is Clc1ccc2ccn(CCCCBr)c2c1.
What is the InChIKey of 1-(4-bromobutyl)-6-chloroindole?
The InChIKey is WDXBXJSFGFYCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClN/c13-6-1-2-7-15-8-5-10-3-4-11(14)9-12(10)15/h3-5,8-9H,1-2,6-7H2.
What are the key properties of 1-(4-bromobutyl)-6-chloroindole?
1-(4-bromobutyl)-6-chloroindole has a molecular weight of 286.60 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromobutyl)-6-chloroindole is sourced from PubChem (CID 135074562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).