[4-(5-acetyloxy-3-chloro-1-ethylindol-2-yl)phenyl] acetate

C20H18ClNO4 — CID 10022132

IUPAC[4-(5-acetyloxy-3-chloro-1-ethylindol-2-yl)phenyl] acetate
SMILESCCn1c(-c2ccc(OC(C)=O)cc2)c(Cl)c2cc(OC(C)=O)ccc21
InChIInChI=1S/C20H18ClNO4/c1-4-22-18-10-9-16(26-13(3)24)11-17(18)19(21)20(22)14-5-7-15(8-6-14)25-12(2)23/h5-11H,4H2,1-3H3
InChIKeyGQBMEGGGHUBFOI-UHFFFAOYSA-N
MW371.82 g/mol
LogP4.83
Rot. Bonds4

About [4-(5-acetyloxy-3-chloro-1-ethylindol-2-yl)phenyl] acetate

[4-(5-acetyloxy-3-chloro-1-ethylindol-2-yl)phenyl] acetate (PubChem CID 10022132) has the molecular formula C20H18ClNO4 and a molecular weight of 371.82 g/mol. Its IUPAC name is [4-(5-acetyloxy-3-chloro-1-ethylindol-2-yl)phenyl] acetate.

Molecular Properties

Compound Name[4-(5-acetyloxy-3-chloro-1-ethylindol-2-yl)phenyl] acetate
PubChem CID10022132
Molecular FormulaC20H18ClNO4
Molecular Weight371.82 g/mol
Exact Mass371.09
IUPAC Name[4-(5-acetyloxy-3-chloro-1-ethylindol-2-yl)phenyl] acetate
SMILESCCn1c(-c2ccc(OC(C)=O)cc2)c(Cl)c2cc(OC(C)=O)ccc21
InChIInChI=1S/C20H18ClNO4/c1-4-22-18-10-9-16(26-13(3)24)11-17(18)19(21)20(22)14-5-7-15(8-6-14)25-12(2)23/h5-11H,4H2,1-3H3
InChIKeyGQBMEGGGHUBFOI-UHFFFAOYSA-N
XLogP4.83
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.82
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[5-acetyloxy-1-(benzenesulfonyl)-3-chloroindol-2-yl]phenyl] acetate
CID 10051000
2-(3,4-dichlorophenyl)-1-ethyl-6-methoxy-4-oxoquinoline-3-carboxylic acid
CID 169148512
(6-acetyl-9-propylcarbazol-3-yl) acetate;1-(6-hydroxy-9-propylcarbazol-3-yl)ethanone
CID 157387035
(9-ethylcarbazol-2-yl) acetate;N-ethylethanamine
CID 89346724
[4-[9-ethyl-6-[(2E)-2-methoxyiminopropanoyl]carbazole-3-carbonyl]phenyl] acetate
CID 156846403
[4-[6-[(2E)-2-acetyloxyiminopropanoyl]-9-ethylcarbazole-3-carbonyl]phenyl] acetate
CID 156846404
[4-(3-ethyl-4-oxoquinazolin-2-yl)phenyl] acetate
CID 118509700
(1-ethylindol-5-yl) acetate
CID 57170525
(5,11-diacetyloxy-10-ethyl-4-methylpyrido[2,3-b]carbazol-7-yl) acetate
CID 10961043
2-(4-aminophenyl)-1-ethyl-5-methoxyindol-3-amine
CID 89024435
(4-acetyloxyphenyl) acetate;ethanamine
CID 160806185
(4-chlorophenyl) acetate
CID 13410

Frequently Asked Questions

What is the IUPAC name of [4-(5-acetyloxy-3-chloro-1-ethylindol-2-yl)phenyl] acetate?
The IUPAC name of [4-(5-acetyloxy-3-chloro-1-ethylindol-2-yl)phenyl] acetate (CID 10022132) is [4-(5-acetyloxy-3-chloro-1-ethylindol-2-yl)phenyl] acetate.
What is the SMILES notation for [4-(5-acetyloxy-3-chloro-1-ethylindol-2-yl)phenyl] acetate?
The canonical SMILES for [4-(5-acetyloxy-3-chloro-1-ethylindol-2-yl)phenyl] acetate is CCn1c(-c2ccc(OC(C)=O)cc2)c(Cl)c2cc(OC(C)=O)ccc21.
What is the InChIKey of [4-(5-acetyloxy-3-chloro-1-ethylindol-2-yl)phenyl] acetate?
The InChIKey is GQBMEGGGHUBFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO4/c1-4-22-18-10-9-16(26-13(3)24)11-17(18)19(21)20(22)14-5-7-15(8-6-14)25-12(2)23/h5-11H,4H2,1-3H3.
What are the key properties of [4-(5-acetyloxy-3-chloro-1-ethylindol-2-yl)phenyl] acetate?
[4-(5-acetyloxy-3-chloro-1-ethylindol-2-yl)phenyl] acetate has a molecular weight of 371.82 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-acetyloxy-3-chloro-1-ethylindol-2-yl)phenyl] acetate is sourced from PubChem (CID 10022132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).