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

C25H25NO3 — CID 15989743

IUPACethyl 3-[(2-methylphenyl)methyl]-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2c(c1Cc1ccccc1C)C(=O)CC(c1ccccc1)C2
InChIInChI=1S/C25H25NO3/c1-3-29-25(28)24-20(13-18-12-8-7-9-16(18)2)23-21(26-24)14-19(15-22(23)27)17-10-5-4-6-11-17/h4-12,19,26H,3,13-15H2,1-2H3
InChIKeyNMMPNXLSFSACHF-UHFFFAOYSA-N
MW387.48 g/mol
LogP5.00
Rot. Bonds5

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

ethyl 3-[(2-methylphenyl)methyl]-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate (PubChem CID 15989743) has the molecular formula C25H25NO3 and a molecular weight of 387.48 g/mol. Its IUPAC name is ethyl 3-[(2-methylphenyl)methyl]-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(2-methylphenyl)methyl]-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate
PubChem CID15989743
Molecular FormulaC25H25NO3
Molecular Weight387.48 g/mol
Exact Mass387.18
IUPAC Nameethyl 3-[(2-methylphenyl)methyl]-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2c(c1Cc1ccccc1C)C(=O)CC(c1ccccc1)C2
InChIInChI=1S/C25H25NO3/c1-3-29-25(28)24-20(13-18-12-8-7-9-16(18)2)23-21(26-24)14-19(15-22(23)27)17-10-5-4-6-11-17/h4-12,19,26H,3,13-15H2,1-2H3
InChIKeyNMMPNXLSFSACHF-UHFFFAOYSA-N
XLogP5.00
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.48
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-methylphenyl)methyl]-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate?
The IUPAC name of ethyl 3-[(2-methylphenyl)methyl]-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate (CID 15989743) is ethyl 3-[(2-methylphenyl)methyl]-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate.
What is the SMILES notation for ethyl 3-[(2-methylphenyl)methyl]-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate?
The canonical SMILES for ethyl 3-[(2-methylphenyl)methyl]-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate is CCOC(=O)c1[nH]c2c(c1Cc1ccccc1C)C(=O)CC(c1ccccc1)C2.
What is the InChIKey of ethyl 3-[(2-methylphenyl)methyl]-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate?
The InChIKey is NMMPNXLSFSACHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO3/c1-3-29-25(28)24-20(13-18-12-8-7-9-16(18)2)23-21(26-24)14-19(15-22(23)27)17-10-5-4-6-11-17/h4-12,19,26H,3,13-15H2,1-2H3.
What are the key properties of ethyl 3-[(2-methylphenyl)methyl]-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate?
ethyl 3-[(2-methylphenyl)methyl]-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate has a molecular weight of 387.48 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-methylphenyl)methyl]-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate is sourced from PubChem (CID 15989743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).