6-bromo-1-(5-chloro-1-methylindol-3-yl)hexan-1-one

C15H17BrClNO — CID 54113253

IUPAC6-bromo-1-(5-chloro-1-methylindol-3-yl)hexan-1-one
SMILESCn1cc(C(=O)CCCCCBr)c2cc(Cl)ccc21
InChIInChI=1S/C15H17BrClNO/c1-18-10-13(15(19)5-3-2-4-8-16)12-9-11(17)6-7-14(12)18/h6-7,9-10H,2-5,8H2,1H3
InChIKeyNIOMZWFZMFUGHS-UHFFFAOYSA-N
MW342.66 g/mol
LogP4.97
Rot. Bonds6

About 6-bromo-1-(5-chloro-1-methylindol-3-yl)hexan-1-one

6-bromo-1-(5-chloro-1-methylindol-3-yl)hexan-1-one (PubChem CID 54113253) has the molecular formula C15H17BrClNO and a molecular weight of 342.66 g/mol. Its IUPAC name is 6-bromo-1-(5-chloro-1-methylindol-3-yl)hexan-1-one.

Molecular Properties

Compound Name6-bromo-1-(5-chloro-1-methylindol-3-yl)hexan-1-one
PubChem CID54113253
Molecular FormulaC15H17BrClNO
Molecular Weight342.66 g/mol
Exact Mass341.02
IUPAC Name6-bromo-1-(5-chloro-1-methylindol-3-yl)hexan-1-one
SMILESCn1cc(C(=O)CCCCCBr)c2cc(Cl)ccc21
InChIInChI=1S/C15H17BrClNO/c1-18-10-13(15(19)5-3-2-4-8-16)12-9-11(17)6-7-14(12)18/h6-7,9-10H,2-5,8H2,1H3
InChIKeyNIOMZWFZMFUGHS-UHFFFAOYSA-N
XLogP4.97
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.66
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

(Z)-but-2-ene;4-(5-chloro-1-methylindol-3-yl)-4-oxobutanoic acid
CID 143232166
6-bromo-1-(5-chloro-2-hydroxyphenyl)hexan-1-one
CID 18931145
7-bromo-1-(5-chloro-2-hydroxyphenyl)heptan-1-one
CID 18931140
3-(4-chlorobutanoyl)-1-methylindole-5-carboxylate
CID 18676458
5-bromo-1-(5-chloro-2-methoxyphenyl)pentan-1-one
CID 146005779
1-(1-methylindol-3-yl)octan-1-one
CID 43340220
1-(5-chloro-1-methylindol-3-yl)-2-(ethylamino)butan-1-one
CID 162765541
6-bromo-1-(1-butylindol-3-yl)hexan-1-one
CID 54167344
5-chloro-N-(2-hydroxypropan-2-yl)-1-methylindole-3-carboxamide;formaldehyde
CID 160716465
6-bromo-1-(2,5-dimethylphenyl)hexan-1-one
CID 146006476
5-bromo-1-(3-chloro-4-fluorophenyl)pentan-1-one
CID 146005628
12-bromo-1-(2-hydroxy-4-methylphenyl)dodecan-1-one
CID 11696351

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-(5-chloro-1-methylindol-3-yl)hexan-1-one?
The IUPAC name of 6-bromo-1-(5-chloro-1-methylindol-3-yl)hexan-1-one (CID 54113253) is 6-bromo-1-(5-chloro-1-methylindol-3-yl)hexan-1-one.
What is the SMILES notation for 6-bromo-1-(5-chloro-1-methylindol-3-yl)hexan-1-one?
The canonical SMILES for 6-bromo-1-(5-chloro-1-methylindol-3-yl)hexan-1-one is Cn1cc(C(=O)CCCCCBr)c2cc(Cl)ccc21.
What is the InChIKey of 6-bromo-1-(5-chloro-1-methylindol-3-yl)hexan-1-one?
The InChIKey is NIOMZWFZMFUGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrClNO/c1-18-10-13(15(19)5-3-2-4-8-16)12-9-11(17)6-7-14(12)18/h6-7,9-10H,2-5,8H2,1H3.
What are the key properties of 6-bromo-1-(5-chloro-1-methylindol-3-yl)hexan-1-one?
6-bromo-1-(5-chloro-1-methylindol-3-yl)hexan-1-one has a molecular weight of 342.66 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-(5-chloro-1-methylindol-3-yl)hexan-1-one is sourced from PubChem (CID 54113253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).