chloro 3-(1H-indol-3-yl)octanoate

C16H20ClNO2 — CID 175312008

IUPACchloro 3-(1H-indol-3-yl)octanoate
SMILESCCCCCC(CC(=O)OCl)c1c[nH]c2ccccc12
InChIInChI=1S/C16H20ClNO2/c1-2-3-4-7-12(10-16(19)20-17)14-11-18-15-9-6-5-8-13(14)15/h5-6,8-9,11-12,18H,2-4,7,10H2,1H3
InChIKeySCGBNDBXQDMCID-UHFFFAOYSA-N
MW293.79 g/mol
LogP4.92
Rot. Bonds7

About chloro 3-(1H-indol-3-yl)octanoate

chloro 3-(1H-indol-3-yl)octanoate (PubChem CID 175312008) has the molecular formula C16H20ClNO2 and a molecular weight of 293.79 g/mol. Its IUPAC name is chloro 3-(1H-indol-3-yl)octanoate.

Molecular Properties

Compound Namechloro 3-(1H-indol-3-yl)octanoate
PubChem CID175312008
Molecular FormulaC16H20ClNO2
Molecular Weight293.79 g/mol
Exact Mass293.12
IUPAC Namechloro 3-(1H-indol-3-yl)octanoate
SMILESCCCCCC(CC(=O)OCl)c1c[nH]c2ccccc12
InChIInChI=1S/C16H20ClNO2/c1-2-3-4-7-12(10-16(19)20-17)14-11-18-15-9-6-5-8-13(14)15/h5-6,8-9,11-12,18H,2-4,7,10H2,1H3
InChIKeySCGBNDBXQDMCID-UHFFFAOYSA-N
XLogP4.92
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.79
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(1H-indol-3-yl)decanoyl]-1,3-oxazolidin-2-one
CID 102037728
5-(1H-indol-3-yl)heptan-1-ol
CID 141488119
N,N-diethyl-1-(1H-indol-3-yl)nonan-1-amine
CID 90025073
5-fluoro-3-(1H-indol-3-yl)pentanoic acid
CID 175501351
chloro 2-(1H-indol-3-yl)butanoate
CID 174769517
3-[(2R)-1-nitrohexan-2-yl]-1H-indole
CID 134964800
(1R)-1-(1H-indol-3-yl)hexan-1-amine;hydrochloride
CID 171197968
(3S)-3-(1H-indol-3-yl)pentanoic acid
CID 7446864
3-(1H-indol-3-yl)pentanoic acid
CID 12616752
ethyl (2R,3R)-2-hydroxy-3-(1H-indol-3-yl)butanoate
CID 14735622
undecan-5-yl 1H-indole-3-carboxylate
CID 151684250
2-hydroxy-N-[2-(1H-indol-3-yl)ethyl]pentadecanamide
CID 90754390

Frequently Asked Questions

What is the IUPAC name of chloro 3-(1H-indol-3-yl)octanoate?
The IUPAC name of chloro 3-(1H-indol-3-yl)octanoate (CID 175312008) is chloro 3-(1H-indol-3-yl)octanoate.
What is the SMILES notation for chloro 3-(1H-indol-3-yl)octanoate?
The canonical SMILES for chloro 3-(1H-indol-3-yl)octanoate is CCCCCC(CC(=O)OCl)c1c[nH]c2ccccc12.
What is the InChIKey of chloro 3-(1H-indol-3-yl)octanoate?
The InChIKey is SCGBNDBXQDMCID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO2/c1-2-3-4-7-12(10-16(19)20-17)14-11-18-15-9-6-5-8-13(14)15/h5-6,8-9,11-12,18H,2-4,7,10H2,1H3.
What are the key properties of chloro 3-(1H-indol-3-yl)octanoate?
chloro 3-(1H-indol-3-yl)octanoate has a molecular weight of 293.79 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chloro 3-(1H-indol-3-yl)octanoate is sourced from PubChem (CID 175312008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).