1H-indol-5-yl 2-(3,4,5-trimethoxyphenyl)acetate

C19H19NO5 — CID 89364974

IUPAC1H-indol-5-yl 2-(3,4,5-trimethoxyphenyl)acetate
SMILESCOc1cc(CC(=O)Oc2ccc3[nH]ccc3c2)cc(OC)c1OC
InChIInChI=1S/C19H19NO5/c1-22-16-8-12(9-17(23-2)19(16)24-3)10-18(21)25-14-4-5-15-13(11-14)6-7-20-15/h4-9,11,20H,10H2,1-3H3
InChIKeyPNMMIQBDZMMUQW-UHFFFAOYSA-N
MW341.36 g/mol
LogP3.34
Rot. Bonds6

About 1H-indol-5-yl 2-(3,4,5-trimethoxyphenyl)acetate

1H-indol-5-yl 2-(3,4,5-trimethoxyphenyl)acetate (PubChem CID 89364974) has the molecular formula C19H19NO5 and a molecular weight of 341.36 g/mol. Its IUPAC name is 1H-indol-5-yl 2-(3,4,5-trimethoxyphenyl)acetate.

Molecular Properties

Compound Name1H-indol-5-yl 2-(3,4,5-trimethoxyphenyl)acetate
PubChem CID89364974
Molecular FormulaC19H19NO5
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Name1H-indol-5-yl 2-(3,4,5-trimethoxyphenyl)acetate
SMILESCOc1cc(CC(=O)Oc2ccc3[nH]ccc3c2)cc(OC)c1OC
InChIInChI=1S/C19H19NO5/c1-22-16-8-12(9-17(23-2)19(16)24-3)10-18(21)25-14-4-5-15-13(11-14)6-7-20-15/h4-9,11,20H,10H2,1-3H3
InChIKeyPNMMIQBDZMMUQW-UHFFFAOYSA-N
XLogP3.34
TPSA69.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(3,4,5-trimethoxyphenyl)ethyl]-1H-indole
CID 66726497
(4-phenylphenyl) 2-(3,4,5-trimethoxyphenyl)acetate
CID 7926501
[4-(2-methoxyethyl)phenyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 8867360
1H-indol-5-yl pentanoate
CID 174735386
methyl 2-(1H-indol-5-yl)acetate
CID 43831379
(2-methoxyphenyl) 2-(3,4,5-trimethoxyphenyl)acetate
CID 8778510
(4-phenylmethoxyphenyl) 2-(3,4,5-trimethoxyphenyl)acetate
CID 8019810
naphthalen-2-yl 3-(3,4,5-trimethoxyphenyl)propanoate
CID 2677389
(7-methoxynaphthalen-2-yl) 2-(3,4-dimethoxyphenyl)acetate
CID 27846226
(2-chloro-5-methylphenyl) 2-(3,4,5-trimethoxyphenyl)acetate
CID 7921059
N-cyclopropyl-N-(1H-indol-5-ylmethyl)-3,4,5-trimethoxybenzamide
CID 39313525
N-(1H-indol-5-ylmethyl)-3,4,5-trimethoxyaniline;hydrochloride
CID 17221805

Frequently Asked Questions

What is the IUPAC name of 1H-indol-5-yl 2-(3,4,5-trimethoxyphenyl)acetate?
The IUPAC name of 1H-indol-5-yl 2-(3,4,5-trimethoxyphenyl)acetate (CID 89364974) is 1H-indol-5-yl 2-(3,4,5-trimethoxyphenyl)acetate.
What is the SMILES notation for 1H-indol-5-yl 2-(3,4,5-trimethoxyphenyl)acetate?
The canonical SMILES for 1H-indol-5-yl 2-(3,4,5-trimethoxyphenyl)acetate is COc1cc(CC(=O)Oc2ccc3[nH]ccc3c2)cc(OC)c1OC.
What is the InChIKey of 1H-indol-5-yl 2-(3,4,5-trimethoxyphenyl)acetate?
The InChIKey is PNMMIQBDZMMUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO5/c1-22-16-8-12(9-17(23-2)19(16)24-3)10-18(21)25-14-4-5-15-13(11-14)6-7-20-15/h4-9,11,20H,10H2,1-3H3.
What are the key properties of 1H-indol-5-yl 2-(3,4,5-trimethoxyphenyl)acetate?
1H-indol-5-yl 2-(3,4,5-trimethoxyphenyl)acetate has a molecular weight of 341.36 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indol-5-yl 2-(3,4,5-trimethoxyphenyl)acetate is sourced from PubChem (CID 89364974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).