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

C27H29NO5 — CID 15989741

IUPACethyl 6-(2,5-dimethoxyphenyl)-3-[(2-methylphenyl)methyl]-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2c(c1Cc1ccccc1C)C(=O)CC(c1cc(OC)ccc1OC)C2
InChIInChI=1S/C27H29NO5/c1-5-33-27(30)26-21(12-17-9-7-6-8-16(17)2)25-22(28-26)13-18(14-23(25)29)20-15-19(31-3)10-11-24(20)32-4/h6-11,15,18,28H,5,12-14H2,1-4H3
InChIKeyLHBZTVSZFKJJOO-UHFFFAOYSA-N
MW447.53 g/mol
LogP5.02
Rot. Bonds7

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

ethyl 6-(2,5-dimethoxyphenyl)-3-[(2-methylphenyl)methyl]-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate (PubChem CID 15989741) has the molecular formula C27H29NO5 and a molecular weight of 447.53 g/mol. Its IUPAC name is ethyl 6-(2,5-dimethoxyphenyl)-3-[(2-methylphenyl)methyl]-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-(2,5-dimethoxyphenyl)-3-[(2-methylphenyl)methyl]-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
PubChem CID15989741
Molecular FormulaC27H29NO5
Molecular Weight447.53 g/mol
Exact Mass447.20
IUPAC Nameethyl 6-(2,5-dimethoxyphenyl)-3-[(2-methylphenyl)methyl]-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2c(c1Cc1ccccc1C)C(=O)CC(c1cc(OC)ccc1OC)C2
InChIInChI=1S/C27H29NO5/c1-5-33-27(30)26-21(12-17-9-7-6-8-16(17)2)25-22(28-26)13-18(14-23(25)29)20-15-19(31-3)10-11-24(20)32-4/h6-11,15,18,28H,5,12-14H2,1-4H3
InChIKeyLHBZTVSZFKJJOO-UHFFFAOYSA-N
XLogP5.02
TPSA77.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.53
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 6-(2,5-dimethoxyphenyl)-3-[(2-methylphenyl)methyl]-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate with MolForge

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Related Compounds

Benzyl 6-(furan-2-yl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 2992266
methyl 6-(3-methoxyphenyl)-3-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-2-carboxylate
CID 2964931
(2-methoxy-5-methylphenyl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7626706
2-ethoxyethyl 3-methyl-4-oxo-6-phenyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylate
CID 17285441
methyl 6-(2,5-dimethoxyphenyl)-3-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-2-carboxylate
CID 3260577
2-methoxyethyl 6-(2,5-dimethoxyphenyl)-3-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-2-carboxylate
CID 4274895
propan-2-yl 6-(2,5-dimethoxyphenyl)-3-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-2-carboxylate
CID 4429890
2-methoxyethyl 6-(4-fluorophenyl)-3-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-2-carboxylate
CID 4575047
ethyl 6-(4-fluorophenyl)-3-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-2-carboxylate
CID 5134532
2-propoxyethyl 6-(2,5-dimethoxyphenyl)-3-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-2-carboxylate
CID 5214133
ethyl 6-(2-furyl)-3-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-2-carboxylate
CID 2997481
ethyl 3-methyl-4-oxo-6-phenyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylate
CID 3548222

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(2,5-dimethoxyphenyl)-3-[(2-methylphenyl)methyl]-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
The IUPAC name of ethyl 6-(2,5-dimethoxyphenyl)-3-[(2-methylphenyl)methyl]-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate (CID 15989741) is ethyl 6-(2,5-dimethoxyphenyl)-3-[(2-methylphenyl)methyl]-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate.
What is the SMILES notation for ethyl 6-(2,5-dimethoxyphenyl)-3-[(2-methylphenyl)methyl]-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
The canonical SMILES for ethyl 6-(2,5-dimethoxyphenyl)-3-[(2-methylphenyl)methyl]-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate is CCOC(=O)c1[nH]c2c(c1Cc1ccccc1C)C(=O)CC(c1cc(OC)ccc1OC)C2.
What is the InChIKey of ethyl 6-(2,5-dimethoxyphenyl)-3-[(2-methylphenyl)methyl]-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
The InChIKey is LHBZTVSZFKJJOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO5/c1-5-33-27(30)26-21(12-17-9-7-6-8-16(17)2)25-22(28-26)13-18(14-23(25)29)20-15-19(31-3)10-11-24(20)32-4/h6-11,15,18,28H,5,12-14H2,1-4H3.
What are the key properties of ethyl 6-(2,5-dimethoxyphenyl)-3-[(2-methylphenyl)methyl]-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
ethyl 6-(2,5-dimethoxyphenyl)-3-[(2-methylphenyl)methyl]-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate has a molecular weight of 447.53 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(2,5-dimethoxyphenyl)-3-[(2-methylphenyl)methyl]-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate is sourced from PubChem (CID 15989741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).