(3-chloro-1H-indol-5-yl) acetate

C10H8ClNO2 — CID 174442875

IUPAC(3-chloro-1H-indol-5-yl) acetate
SMILESCC(=O)Oc1ccc2[nH]cc(Cl)c2c1
InChIInChI=1S/C10H8ClNO2/c1-6(13)14-7-2-3-10-8(4-7)9(11)5-12-10/h2-5,12H,1H3
InChIKeyOIYGMKSVFPRTJA-UHFFFAOYSA-N
MW209.63 g/mol
LogP2.75
Rot. Bonds1

About (3-chloro-1H-indol-5-yl) acetate

(3-chloro-1H-indol-5-yl) acetate (PubChem CID 174442875) has the molecular formula C10H8ClNO2 and a molecular weight of 209.63 g/mol. Its IUPAC name is (3-chloro-1H-indol-5-yl) acetate.

Molecular Properties

Compound Name(3-chloro-1H-indol-5-yl) acetate
PubChem CID174442875
Molecular FormulaC10H8ClNO2
Molecular Weight209.63 g/mol
Exact Mass209.02
IUPAC Name(3-chloro-1H-indol-5-yl) acetate
SMILESCC(=O)Oc1ccc2[nH]cc(Cl)c2c1
InChIInChI=1S/C10H8ClNO2/c1-6(13)14-7-2-3-10-8(4-7)9(11)5-12-10/h2-5,12H,1H3
InChIKeyOIYGMKSVFPRTJA-UHFFFAOYSA-N
XLogP2.75
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.63
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[3-[(2S)-2-amino-3-oxopropyl]-1H-indol-5-yl] acetate
CID 57152868
[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl] acetate;oxalic acid
CID 90674869
acetic acid;3-(5-acetyloxy-1H-indol-3-yl)-2-aminopropanoic acid
CID 23319769
3-chloro-6-(difluoromethoxy)-1H-quinolin-4-one
CID 114759282
(4-chloro-3-hydroxyphenyl) acetate
CID 11052361
6-methoxy-4-oxo-1H-quinoline-3-carbonyl chloride
CID 172818183
[3-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-5-yl] acetate
CID 15157701
butyl 3-chloro-1H-indole-5-carboxylate
CID 174487827
(3-chlorophenyl) 2-(5-methoxy-1H-indol-3-yl)acetate
CID 78874182
ethyl 2-(3-chloro-1H-indol-5-yl)-2-hydroxyacetate
CID 117387028
triphenylen-2-yl acetate;hydrochloride
CID 142787711
(2,4-dichloroquinazolin-6-yl) acetate
CID 101166088

Frequently Asked Questions

What is the IUPAC name of (3-chloro-1H-indol-5-yl) acetate?
The IUPAC name of (3-chloro-1H-indol-5-yl) acetate (CID 174442875) is (3-chloro-1H-indol-5-yl) acetate.
What is the SMILES notation for (3-chloro-1H-indol-5-yl) acetate?
The canonical SMILES for (3-chloro-1H-indol-5-yl) acetate is CC(=O)Oc1ccc2[nH]cc(Cl)c2c1.
What is the InChIKey of (3-chloro-1H-indol-5-yl) acetate?
The InChIKey is OIYGMKSVFPRTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO2/c1-6(13)14-7-2-3-10-8(4-7)9(11)5-12-10/h2-5,12H,1H3.
What are the key properties of (3-chloro-1H-indol-5-yl) acetate?
(3-chloro-1H-indol-5-yl) acetate has a molecular weight of 209.63 g/mol, XLogP of 2.75, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-1H-indol-5-yl) acetate is sourced from PubChem (CID 174442875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).