diethyl 4-(1H-indol-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C21H24N2O4 — CID 50901650

IUPACdiethyl 4-(1H-indol-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc2[nH]ccc2c1
InChIInChI=1S/C21H24N2O4/c1-5-26-20(24)17-12(3)23-13(4)18(21(25)27-6-2)19(17)15-7-8-16-14(11-15)9-10-22-16/h7-11,19,22-23H,5-6H2,1-4H3
InChIKeyVGEBCWBTTMEYMD-UHFFFAOYSA-N
MW368.43 g/mol
LogP3.53
Rot. Bonds5

About diethyl 4-(1H-indol-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

diethyl 4-(1H-indol-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 50901650) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is diethyl 4-(1H-indol-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-(1H-indol-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID50901650
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Namediethyl 4-(1H-indol-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc2[nH]ccc2c1
InChIInChI=1S/C21H24N2O4/c1-5-26-20(24)17-12(3)23-13(4)18(21(25)27-6-2)19(17)15-7-8-16-14(11-15)9-10-22-16/h7-11,19,22-23H,5-6H2,1-4H3
InChIKeyVGEBCWBTTMEYMD-UHFFFAOYSA-N
XLogP3.53
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

diethyl 4-(4-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 619963
methyl (4S)-4-(1H-indol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 39312801
diethyl 4-(3-iodophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 1203062
ethyl (4S)-5-acetyl-4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 50940643
5-O-ethyl 3-O-methyl (4S)-4-(3,4-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 92846982
[4-[3,5-bis(ethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]phenyl]boronic acid
CID 102096908
5-O-ethyl 3-O-methyl 4-(4-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10246125
5-O-ethyl 3-O-methyl 4-(3-aminophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 15270288
5-O-ethyl 3-O-methyl (4S)-4-(3-aminophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 86306634
diethyl 4-(furan-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 46888082
ethyl N-(1H-indol-5-ylmethyl)carbamate
CID 59248610
diethyl 4-(5-bromo-1H-indol-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 46888165

Frequently Asked Questions

What is the IUPAC name of diethyl 4-(1H-indol-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 4-(1H-indol-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 50901650) is diethyl 4-(1H-indol-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 4-(1H-indol-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 4-(1H-indol-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc2[nH]ccc2c1.
What is the InChIKey of diethyl 4-(1H-indol-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is VGEBCWBTTMEYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-5-26-20(24)17-12(3)23-13(4)18(21(25)27-6-2)19(17)15-7-8-16-14(11-15)9-10-22-16/h7-11,19,22-23H,5-6H2,1-4H3.
What are the key properties of diethyl 4-(1H-indol-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
diethyl 4-(1H-indol-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 368.43 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-(1H-indol-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 50901650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).