(2,5-dimethoxyphenyl)methyl 1H-indole-3-carboxylate

C18H17NO4 — CID 8644175

IUPAC(2,5-dimethoxyphenyl)methyl 1H-indole-3-carboxylate
SMILESCOc1ccc(OC)c(COC(=O)c2c[nH]c3ccccc23)c1
InChIInChI=1S/C18H17NO4/c1-21-13-7-8-17(22-2)12(9-13)11-23-18(20)15-10-19-16-6-4-3-5-14(15)16/h3-10,19H,11H2,1-2H3
InChIKeyKSZNHPRSUDITFX-UHFFFAOYSA-N
MW311.34 g/mol
LogP3.54
Rot. Bonds5

About (2,5-dimethoxyphenyl)methyl 1H-indole-3-carboxylate

(2,5-dimethoxyphenyl)methyl 1H-indole-3-carboxylate (PubChem CID 8644175) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is (2,5-dimethoxyphenyl)methyl 1H-indole-3-carboxylate.

Molecular Properties

Compound Name(2,5-dimethoxyphenyl)methyl 1H-indole-3-carboxylate
PubChem CID8644175
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name(2,5-dimethoxyphenyl)methyl 1H-indole-3-carboxylate
SMILESCOc1ccc(OC)c(COC(=O)c2c[nH]c3ccccc23)c1
InChIInChI=1S/C18H17NO4/c1-21-13-7-8-17(22-2)12(9-13)11-23-18(20)15-10-19-16-6-4-3-5-14(15)16/h3-10,19H,11H2,1-2H3
InChIKeyKSZNHPRSUDITFX-UHFFFAOYSA-N
XLogP3.54
TPSA60.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2,5-dimethoxyanilino)-2-oxoethyl] 1H-indole-3-carboxylate
CID 7888845
(2,5-dimethoxyphenyl)methyl 2-chlorobenzoate
CID 60606971
[2-(3-methoxyphenyl)-2-oxoethyl] 1H-indole-3-carboxylate
CID 27535148
(2-fluorophenyl)methyl 1H-indole-3-carboxylate
CID 7492710
(2,5-dimethoxyphenyl)methyl 3-methoxybenzoate
CID 18155855
[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 1H-indole-3-carboxylate
CID 7889038
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 1H-indole-3-carboxylate
CID 7492935
naphthalen-1-ylmethyl 2,4-dimethoxybenzoate
CID 2504618
ethyl 1H-indole-3-carboxylate;hydrate;hydrochloride
CID 141063038
(2,5-dimethoxyphenyl)methyl 2-methylfuran-3-carboxylate
CID 78815298
N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-2-(1H-indol-3-yl)acetamide
CID 33078129
5-(5-methoxy-1H-indol-3-yl)-2-methylpent-1-en-3-one;(4-prop-1-en-2-ylphenyl)methyl 1H-indole-3-carboxylate
CID 91499195

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethoxyphenyl)methyl 1H-indole-3-carboxylate?
The IUPAC name of (2,5-dimethoxyphenyl)methyl 1H-indole-3-carboxylate (CID 8644175) is (2,5-dimethoxyphenyl)methyl 1H-indole-3-carboxylate.
What is the SMILES notation for (2,5-dimethoxyphenyl)methyl 1H-indole-3-carboxylate?
The canonical SMILES for (2,5-dimethoxyphenyl)methyl 1H-indole-3-carboxylate is COc1ccc(OC)c(COC(=O)c2c[nH]c3ccccc23)c1.
What is the InChIKey of (2,5-dimethoxyphenyl)methyl 1H-indole-3-carboxylate?
The InChIKey is KSZNHPRSUDITFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c1-21-13-7-8-17(22-2)12(9-13)11-23-18(20)15-10-19-16-6-4-3-5-14(15)16/h3-10,19H,11H2,1-2H3.
What are the key properties of (2,5-dimethoxyphenyl)methyl 1H-indole-3-carboxylate?
(2,5-dimethoxyphenyl)methyl 1H-indole-3-carboxylate has a molecular weight of 311.34 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethoxyphenyl)methyl 1H-indole-3-carboxylate is sourced from PubChem (CID 8644175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).