ethyl 3-benzyl-6-(2,5-dimethoxyphenyl)-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate

C26H27NO5 — CID 17285661

IUPACethyl 3-benzyl-6-(2,5-dimethoxyphenyl)-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2c(c1Cc1ccccc1)C(=O)CC(c1cc(OC)ccc1OC)C2
InChIInChI=1S/C26H27NO5/c1-4-32-26(29)25-20(12-16-8-6-5-7-9-16)24-21(27-25)13-17(14-22(24)28)19-15-18(30-2)10-11-23(19)31-3/h5-11,15,17,27H,4,12-14H2,1-3H3
InChIKeyZAMPAJVCRKPREQ-UHFFFAOYSA-N
MW433.50 g/mol
LogP4.71
Rot. Bonds7

About ethyl 3-benzyl-6-(2,5-dimethoxyphenyl)-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate

ethyl 3-benzyl-6-(2,5-dimethoxyphenyl)-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate (PubChem CID 17285661) has the molecular formula C26H27NO5 and a molecular weight of 433.50 g/mol. Its IUPAC name is ethyl 3-benzyl-6-(2,5-dimethoxyphenyl)-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzyl-6-(2,5-dimethoxyphenyl)-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
PubChem CID17285661
Molecular FormulaC26H27NO5
Molecular Weight433.50 g/mol
Exact Mass433.19
IUPAC Nameethyl 3-benzyl-6-(2,5-dimethoxyphenyl)-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2c(c1Cc1ccccc1)C(=O)CC(c1cc(OC)ccc1OC)C2
InChIInChI=1S/C26H27NO5/c1-4-32-26(29)25-20(12-16-8-6-5-7-9-16)24-21(27-25)13-17(14-22(24)28)19-15-18(30-2)10-11-23(19)31-3/h5-11,15,17,27H,4,12-14H2,1-3H3
InChIKeyZAMPAJVCRKPREQ-UHFFFAOYSA-N
XLogP4.71
TPSA77.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzyl-6-(2,5-dimethoxyphenyl)-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
The IUPAC name of ethyl 3-benzyl-6-(2,5-dimethoxyphenyl)-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate (CID 17285661) is ethyl 3-benzyl-6-(2,5-dimethoxyphenyl)-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate.
What is the SMILES notation for ethyl 3-benzyl-6-(2,5-dimethoxyphenyl)-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
The canonical SMILES for ethyl 3-benzyl-6-(2,5-dimethoxyphenyl)-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate is CCOC(=O)c1[nH]c2c(c1Cc1ccccc1)C(=O)CC(c1cc(OC)ccc1OC)C2.
What is the InChIKey of ethyl 3-benzyl-6-(2,5-dimethoxyphenyl)-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
The InChIKey is ZAMPAJVCRKPREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO5/c1-4-32-26(29)25-20(12-16-8-6-5-7-9-16)24-21(27-25)13-17(14-22(24)28)19-15-18(30-2)10-11-23(19)31-3/h5-11,15,17,27H,4,12-14H2,1-3H3.
What are the key properties of ethyl 3-benzyl-6-(2,5-dimethoxyphenyl)-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
ethyl 3-benzyl-6-(2,5-dimethoxyphenyl)-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate has a molecular weight of 433.50 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzyl-6-(2,5-dimethoxyphenyl)-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate is sourced from PubChem (CID 17285661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).