ethyl 3-[(2-methoxyphenyl)methyl]-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate

C25H25NO4 — CID 15989760

IUPACethyl 3-[(2-methoxyphenyl)methyl]-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2c(c1Cc1ccccc1OC)C(=O)CC(c1ccccc1)C2
InChIInChI=1S/C25H25NO4/c1-3-30-25(28)24-19(13-17-11-7-8-12-22(17)29-2)23-20(26-24)14-18(15-21(23)27)16-9-5-4-6-10-16/h4-12,18,26H,3,13-15H2,1-2H3
InChIKeyMGKJIGDKVUITJT-UHFFFAOYSA-N
MW403.48 g/mol
LogP4.70
Rot. Bonds6

About ethyl 3-[(2-methoxyphenyl)methyl]-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate

ethyl 3-[(2-methoxyphenyl)methyl]-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate (PubChem CID 15989760) has the molecular formula C25H25NO4 and a molecular weight of 403.48 g/mol. Its IUPAC name is ethyl 3-[(2-methoxyphenyl)methyl]-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(2-methoxyphenyl)methyl]-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate
PubChem CID15989760
Molecular FormulaC25H25NO4
Molecular Weight403.48 g/mol
Exact Mass403.18
IUPAC Nameethyl 3-[(2-methoxyphenyl)methyl]-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2c(c1Cc1ccccc1OC)C(=O)CC(c1ccccc1)C2
InChIInChI=1S/C25H25NO4/c1-3-30-25(28)24-19(13-17-11-7-8-12-22(17)29-2)23-20(26-24)14-18(15-21(23)27)16-9-5-4-6-10-16/h4-12,18,26H,3,13-15H2,1-2H3
InChIKeyMGKJIGDKVUITJT-UHFFFAOYSA-N
XLogP4.70
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-methoxyphenyl)methyl]-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate?
The IUPAC name of ethyl 3-[(2-methoxyphenyl)methyl]-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate (CID 15989760) is ethyl 3-[(2-methoxyphenyl)methyl]-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate.
What is the SMILES notation for ethyl 3-[(2-methoxyphenyl)methyl]-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate?
The canonical SMILES for ethyl 3-[(2-methoxyphenyl)methyl]-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate is CCOC(=O)c1[nH]c2c(c1Cc1ccccc1OC)C(=O)CC(c1ccccc1)C2.
What is the InChIKey of ethyl 3-[(2-methoxyphenyl)methyl]-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate?
The InChIKey is MGKJIGDKVUITJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO4/c1-3-30-25(28)24-19(13-17-11-7-8-12-22(17)29-2)23-20(26-24)14-18(15-21(23)27)16-9-5-4-6-10-16/h4-12,18,26H,3,13-15H2,1-2H3.
What are the key properties of ethyl 3-[(2-methoxyphenyl)methyl]-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate?
ethyl 3-[(2-methoxyphenyl)methyl]-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate has a molecular weight of 403.48 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-methoxyphenyl)methyl]-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate is sourced from PubChem (CID 15989760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).