1-(6-chloro-1H-indol-3-yl)octan-1-one

C16H20ClNO — CID 43341995

IUPAC1-(6-chloro-1H-indol-3-yl)octan-1-one
SMILESCCCCCCCC(=O)c1c[nH]c2cc(Cl)ccc12
InChIInChI=1S/C16H20ClNO/c1-2-3-4-5-6-7-16(19)14-11-18-15-10-12(17)8-9-13(14)15/h8-11,18H,2-7H2,1H3
InChIKeyTXIRRUISROUEMU-UHFFFAOYSA-N
MW277.80 g/mol
LogP5.36
Rot. Bonds7

About 1-(6-chloro-1H-indol-3-yl)octan-1-one

1-(6-chloro-1H-indol-3-yl)octan-1-one (PubChem CID 43341995) has the molecular formula C16H20ClNO and a molecular weight of 277.80 g/mol. Its IUPAC name is 1-(6-chloro-1H-indol-3-yl)octan-1-one.

Molecular Properties

Compound Name1-(6-chloro-1H-indol-3-yl)octan-1-one
PubChem CID43341995
Molecular FormulaC16H20ClNO
Molecular Weight277.80 g/mol
Exact Mass277.12
IUPAC Name1-(6-chloro-1H-indol-3-yl)octan-1-one
SMILESCCCCCCCC(=O)c1c[nH]c2cc(Cl)ccc12
InChIInChI=1S/C16H20ClNO/c1-2-3-4-5-6-7-16(19)14-11-18-15-10-12(17)8-9-13(14)15/h8-11,18H,2-7H2,1H3
InChIKeyTXIRRUISROUEMU-UHFFFAOYSA-N
XLogP5.36
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500277.80
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(6-chloro-1H-indol-3-yl)heptan-1-one
CID 114752147
1-(5-chloro-1H-indol-3-yl)octan-1-one
CID 63878518
methyl 3-undecanoyl-1H-indole-6-carboxylate
CID 12799952
1-(5-chloro-2-fluorophenyl)octan-1-one
CID 114885192
3-(6-chloro-1H-indol-3-yl)-3-oxopropanenitrile;propanenitrile
CID 175220156
1-(5-chloro-2-hydroxyphenyl)octan-1-one
CID 3917734
1-(2,4-dichlorophenyl)hexan-1-one
CID 57230005
1-(5-methoxy-1H-indol-3-yl)nonan-1-one
CID 65448551
1-(6-chloro-1H-indol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103206582
1-(6-chloro-1H-indol-3-yl)-3-(2,2-difluoroethoxy)propan-1-one
CID 103206581
6-chloro-1H-indole-3-carboxamide
CID 130666489
CID 170645729
CID 170645729

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-1H-indol-3-yl)octan-1-one?
The IUPAC name of 1-(6-chloro-1H-indol-3-yl)octan-1-one (CID 43341995) is 1-(6-chloro-1H-indol-3-yl)octan-1-one.
What is the SMILES notation for 1-(6-chloro-1H-indol-3-yl)octan-1-one?
The canonical SMILES for 1-(6-chloro-1H-indol-3-yl)octan-1-one is CCCCCCCC(=O)c1c[nH]c2cc(Cl)ccc12.
What is the InChIKey of 1-(6-chloro-1H-indol-3-yl)octan-1-one?
The InChIKey is TXIRRUISROUEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO/c1-2-3-4-5-6-7-16(19)14-11-18-15-10-12(17)8-9-13(14)15/h8-11,18H,2-7H2,1H3.
What are the key properties of 1-(6-chloro-1H-indol-3-yl)octan-1-one?
1-(6-chloro-1H-indol-3-yl)octan-1-one has a molecular weight of 277.80 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-1H-indol-3-yl)octan-1-one is sourced from PubChem (CID 43341995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).