ethyl 1-[(3,4,5-trimethoxyphenyl)methylamino]-1H-indene-2-carboxylate

C22H25NO5 — CID 123494197

IUPACethyl 1-[(3,4,5-trimethoxyphenyl)methylamino]-1H-indene-2-carboxylate
SMILESCCOC(=O)C1=Cc2ccccc2C1NCc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C22H25NO5/c1-5-28-22(24)17-12-15-8-6-7-9-16(15)20(17)23-13-14-10-18(25-2)21(27-4)19(11-14)26-3/h6-12,20,23H,5,13H2,1-4H3
InChIKeyMJPGBVZEUHPRGZ-UHFFFAOYSA-N
MW383.44 g/mol
LogP3.50
Rot. Bonds8

About ethyl 1-[(3,4,5-trimethoxyphenyl)methylamino]-1H-indene-2-carboxylate

ethyl 1-[(3,4,5-trimethoxyphenyl)methylamino]-1H-indene-2-carboxylate (PubChem CID 123494197) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is ethyl 1-[(3,4,5-trimethoxyphenyl)methylamino]-1H-indene-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3,4,5-trimethoxyphenyl)methylamino]-1H-indene-2-carboxylate
PubChem CID123494197
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Nameethyl 1-[(3,4,5-trimethoxyphenyl)methylamino]-1H-indene-2-carboxylate
SMILESCCOC(=O)C1=Cc2ccccc2C1NCc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C22H25NO5/c1-5-28-22(24)17-12-15-8-6-7-9-16(15)20(17)23-13-14-10-18(25-2)21(27-4)19(11-14)26-3/h6-12,20,23H,5,13H2,1-4H3
InChIKeyMJPGBVZEUHPRGZ-UHFFFAOYSA-N
XLogP3.50
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[(3,4,5-trimethoxyphenyl)methylamino]acetate
CID 23052527
ethyl (2S,3R)-3-phenyl-1-[(3,4,5-trimethoxyphenyl)methyl]aziridine-2-carboxylate
CID 101426746
ethyl 4-oxo-4-[(3,4,5-trimethoxyphenyl)methylamino]butanoate
CID 8529703
[2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl] 2H-chromene-3-carboxylate
CID 8821553
2-amino-2-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide
CID 61265652
1-(2-ethylphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]methanamine
CID 119137895
2-(2-chlorophenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]cyclopropane-1-carboxamide
CID 51292245
3,4-diethoxy-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide
CID 41261631
ethyl 2-[2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl]sulfanylacetate
CID 9286947
ethyl (4R)-2-amino-6-phenyl-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrimidin-3-ium-5-carboxylate
CID 2094018
N-ethoxy-2-(3,4,5-trimethoxyphenyl)acetamide
CID 18168994
N-[(2-methoxyphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 2713308

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3,4,5-trimethoxyphenyl)methylamino]-1H-indene-2-carboxylate?
The IUPAC name of ethyl 1-[(3,4,5-trimethoxyphenyl)methylamino]-1H-indene-2-carboxylate (CID 123494197) is ethyl 1-[(3,4,5-trimethoxyphenyl)methylamino]-1H-indene-2-carboxylate.
What is the SMILES notation for ethyl 1-[(3,4,5-trimethoxyphenyl)methylamino]-1H-indene-2-carboxylate?
The canonical SMILES for ethyl 1-[(3,4,5-trimethoxyphenyl)methylamino]-1H-indene-2-carboxylate is CCOC(=O)C1=Cc2ccccc2C1NCc1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of ethyl 1-[(3,4,5-trimethoxyphenyl)methylamino]-1H-indene-2-carboxylate?
The InChIKey is MJPGBVZEUHPRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO5/c1-5-28-22(24)17-12-15-8-6-7-9-16(15)20(17)23-13-14-10-18(25-2)21(27-4)19(11-14)26-3/h6-12,20,23H,5,13H2,1-4H3.
What are the key properties of ethyl 1-[(3,4,5-trimethoxyphenyl)methylamino]-1H-indene-2-carboxylate?
ethyl 1-[(3,4,5-trimethoxyphenyl)methylamino]-1H-indene-2-carboxylate has a molecular weight of 383.44 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3,4,5-trimethoxyphenyl)methylamino]-1H-indene-2-carboxylate is sourced from PubChem (CID 123494197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).