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

C20H24N2O3 — CID 2997027

IUPACethyl 6-[4-(dimethylamino)phenyl]-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccc(N(C)C)cc1)C2
InChIInChI=1S/C20H24N2O3/c1-5-25-20(24)19-12(2)18-16(21-19)10-14(11-17(18)23)13-6-8-15(9-7-13)22(3)4/h6-9,14,21H,5,10-11H2,1-4H3
InChIKeyPGMNGAPZBLXHRN-UHFFFAOYSA-N
MW340.42 g/mol
LogP3.48
Rot. Bonds4

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

ethyl 6-[4-(dimethylamino)phenyl]-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate (PubChem CID 2997027) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is ethyl 6-[4-(dimethylamino)phenyl]-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-(dimethylamino)phenyl]-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
PubChem CID2997027
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Nameethyl 6-[4-(dimethylamino)phenyl]-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccc(N(C)C)cc1)C2
InChIInChI=1S/C20H24N2O3/c1-5-25-20(24)19-12(2)18-16(21-19)10-14(11-17(18)23)13-6-8-15(9-7-13)22(3)4/h6-9,14,21H,5,10-11H2,1-4H3
InChIKeyPGMNGAPZBLXHRN-UHFFFAOYSA-N
XLogP3.48
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

Benzyl 4-acetyl-3,5-dimethyl-2-pyrrolecarboxylate
CID 563780
ethyl 3,5-dimethyl-4-(4-methylbenzoyl)-1H-pyrrole-2-carboxylate
CID 684756
ethyl 4-(2,5-difluorobenzoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 776925
Indole-2-carboxylic acid, 4,5,6,7-tetrahydro-3-methyl-4-oxo-, ethyl ester
CID 23697
Ethyl 3-Methylindole-2-carboxylate
CID 593963
Ethyl 3-Methyl-4-Oxo-4,5,6,7-Tetrahydro-2h-Isoindole-1-Carboxylate
CID 101481444
2-cycloheptyl 5-methyl 3,6-dimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-2,5-dicarboxylate
CID 5307812
methyl 6-(3-methoxyphenyl)-3-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-2-carboxylate
CID 2964931
(3-methylphenyl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 4791070
4-[(E)-3-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-3-oxoprop-1-enyl]benzoic acid
CID 9508609
2-ethoxyethyl 3-methyl-4-oxo-6-phenyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylate
CID 17285441
methyl 2-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)oxymethyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135485341

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-(dimethylamino)phenyl]-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
The IUPAC name of ethyl 6-[4-(dimethylamino)phenyl]-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate (CID 2997027) is ethyl 6-[4-(dimethylamino)phenyl]-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate.
What is the SMILES notation for ethyl 6-[4-(dimethylamino)phenyl]-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
The canonical SMILES for ethyl 6-[4-(dimethylamino)phenyl]-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate is CCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccc(N(C)C)cc1)C2.
What is the InChIKey of ethyl 6-[4-(dimethylamino)phenyl]-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
The InChIKey is PGMNGAPZBLXHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3/c1-5-25-20(24)19-12(2)18-16(21-19)10-14(11-17(18)23)13-6-8-15(9-7-13)22(3)4/h6-9,14,21H,5,10-11H2,1-4H3.
What are the key properties of ethyl 6-[4-(dimethylamino)phenyl]-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
ethyl 6-[4-(dimethylamino)phenyl]-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate has a molecular weight of 340.42 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-(dimethylamino)phenyl]-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate is sourced from PubChem (CID 2997027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).