[3-(1-formyloxyethyl)-1H-indol-6-yl] benzoate

C18H15NO4 — CID 174465412

IUPAC[3-(1-formyloxyethyl)-1H-indol-6-yl] benzoate
SMILESCC(OC=O)c1c[nH]c2cc(OC(=O)c3ccccc3)ccc12
InChIInChI=1S/C18H15NO4/c1-12(22-11-20)16-10-19-17-9-14(7-8-15(16)17)23-18(21)13-5-3-2-4-6-13/h2-12,19H,1H3
InChIKeyAJSAWPBAQUMJHV-UHFFFAOYSA-N
MW309.32 g/mol
LogP3.62
Rot. Bonds5

About [3-(1-formyloxyethyl)-1H-indol-6-yl] benzoate

[3-(1-formyloxyethyl)-1H-indol-6-yl] benzoate (PubChem CID 174465412) has the molecular formula C18H15NO4 and a molecular weight of 309.32 g/mol. Its IUPAC name is [3-(1-formyloxyethyl)-1H-indol-6-yl] benzoate.

Molecular Properties

Compound Name[3-(1-formyloxyethyl)-1H-indol-6-yl] benzoate
PubChem CID174465412
Molecular FormulaC18H15NO4
Molecular Weight309.32 g/mol
Exact Mass309.10
IUPAC Name[3-(1-formyloxyethyl)-1H-indol-6-yl] benzoate
SMILESCC(OC=O)c1c[nH]c2cc(OC(=O)c3ccccc3)ccc12
InChIInChI=1S/C18H15NO4/c1-12(22-11-20)16-10-19-17-9-14(7-8-15(16)17)23-18(21)13-5-3-2-4-6-13/h2-12,19H,1H3
InChIKeyAJSAWPBAQUMJHV-UHFFFAOYSA-N
XLogP3.62
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chloro-6-phenylmethoxy-1H-indol-3-yl)ethyl formate
CID 174389562
9H-carbazol-3-yl benzoate
CID 142723701
2-(5-benzoyloxy-1H-indol-3-yl)ethylazanium acetate
CID 29114
(3R)-3-(6-methyl-1H-indol-3-yl)-1-phenylbutan-1-one
CID 71519294
propan-2-yl 4-benzoyloxybenzoate
CID 17160844
phenyl-(5-propan-2-yloxy-1H-indol-3-yl)methanone
CID 80649114
1-[4-(hydroxymethyl)-1H-indol-3-yl]ethyl formate
CID 174951499
1-(5-cyclohexyl-1H-indol-3-yl)ethyl formate
CID 174951490
1-(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl formate
CID 174446566
phenyl 4-formyloxybenzoate
CID 118686744
[4-[1,1-bis(4-benzoyloxyphenyl)ethyl]phenyl] benzoate
CID 19918778
[4-[4-(4-benzoyloxyphenoxy)phenoxy]phenyl] benzoate
CID 14669952

Frequently Asked Questions

What is the IUPAC name of [3-(1-formyloxyethyl)-1H-indol-6-yl] benzoate?
The IUPAC name of [3-(1-formyloxyethyl)-1H-indol-6-yl] benzoate (CID 174465412) is [3-(1-formyloxyethyl)-1H-indol-6-yl] benzoate.
What is the SMILES notation for [3-(1-formyloxyethyl)-1H-indol-6-yl] benzoate?
The canonical SMILES for [3-(1-formyloxyethyl)-1H-indol-6-yl] benzoate is CC(OC=O)c1c[nH]c2cc(OC(=O)c3ccccc3)ccc12.
What is the InChIKey of [3-(1-formyloxyethyl)-1H-indol-6-yl] benzoate?
The InChIKey is AJSAWPBAQUMJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO4/c1-12(22-11-20)16-10-19-17-9-14(7-8-15(16)17)23-18(21)13-5-3-2-4-6-13/h2-12,19H,1H3.
What are the key properties of [3-(1-formyloxyethyl)-1H-indol-6-yl] benzoate?
[3-(1-formyloxyethyl)-1H-indol-6-yl] benzoate has a molecular weight of 309.32 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-formyloxyethyl)-1H-indol-6-yl] benzoate is sourced from PubChem (CID 174465412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).