[2-chloro-3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] hexanoate

C18H25ClN2O2 — CID 162478154

IUPAC[2-chloro-3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] hexanoate
SMILESCCCCCC(=O)Oc1cccc2[nH]c(Cl)c(CCN(C)C)c12
InChIInChI=1S/C18H25ClN2O2/c1-4-5-6-10-16(22)23-15-9-7-8-14-17(15)13(18(19)20-14)11-12-21(2)3/h7-9,20H,4-6,10-12H2,1-3H3
InChIKeyMRNQCUFSZIVZAF-UHFFFAOYSA-N
MW336.86 g/mol
LogP4.41
Rot. Bonds8

About [2-chloro-3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] hexanoate

[2-chloro-3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] hexanoate (PubChem CID 162478154) has the molecular formula C18H25ClN2O2 and a molecular weight of 336.86 g/mol. Its IUPAC name is [2-chloro-3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] hexanoate.

Molecular Properties

Compound Name[2-chloro-3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] hexanoate
PubChem CID162478154
Molecular FormulaC18H25ClN2O2
Molecular Weight336.86 g/mol
Exact Mass336.16
IUPAC Name[2-chloro-3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] hexanoate
SMILESCCCCCC(=O)Oc1cccc2[nH]c(Cl)c(CCN(C)C)c12
InChIInChI=1S/C18H25ClN2O2/c1-4-5-6-10-16(22)23-15-9-7-8-14-17(15)13(18(19)20-14)11-12-21(2)3/h7-9,20H,4-6,10-12H2,1-3H3
InChIKeyMRNQCUFSZIVZAF-UHFFFAOYSA-N
XLogP4.41
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.86
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-[2-(dimethylamino)ethyl]-2-iodo-1H-indol-4-yl] propanoate
CID 162478106
[3-[2-[ethyl(methyl)amino]ethyl]-1H-indol-4-yl] hexanoate
CID 177196026
[3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-4-yl] tetradecanoate
CID 163393164
[4-[2-(dimethylamino)ethyl]isoquinolin-5-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 178091324
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
[2,3-di(octadecanoyloxy)phenyl] octadecanoate
CID 172679965
(3-chloro-2-nonanoyloxyphenyl) nonanoate
CID 140675728
(2-butylphenyl) heptanoate
CID 174752074
(2,3-dihydroxyphenyl) octanoate
CID 174963851
1-[2-chloro-3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]-N-methylmethanesulfonamide
CID 157042553
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 2-aminoacetate
CID 162733971
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 4,4-dimethylpentanoate
CID 167476981

Frequently Asked Questions

What is the IUPAC name of [2-chloro-3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] hexanoate?
The IUPAC name of [2-chloro-3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] hexanoate (CID 162478154) is [2-chloro-3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] hexanoate.
What is the SMILES notation for [2-chloro-3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] hexanoate?
The canonical SMILES for [2-chloro-3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] hexanoate is CCCCCC(=O)Oc1cccc2[nH]c(Cl)c(CCN(C)C)c12.
What is the InChIKey of [2-chloro-3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] hexanoate?
The InChIKey is MRNQCUFSZIVZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2O2/c1-4-5-6-10-16(22)23-15-9-7-8-14-17(15)13(18(19)20-14)11-12-21(2)3/h7-9,20H,4-6,10-12H2,1-3H3.
What are the key properties of [2-chloro-3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] hexanoate?
[2-chloro-3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] hexanoate has a molecular weight of 336.86 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] hexanoate is sourced from PubChem (CID 162478154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).