4-[2-(3,4-dimethoxyphenyl)-3-ethyl-6-methyl-1H-indol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid

C25H28N2O4 — CID 175223776

IUPAC4-[2-(3,4-dimethoxyphenyl)-3-ethyl-6-methyl-1H-indol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESCCc1c(-c2ccc(OC)c(OC)c2)[nH]c2cc(C)c(C3=CCN(C(=O)O)CC3)cc12
InChIInChI=1S/C25H28N2O4/c1-5-18-20-14-19(16-8-10-27(11-9-16)25(28)29)15(2)12-21(20)26-24(18)17-6-7-22(30-3)23(13-17)31-4/h6-8,12-14,26H,5,9-11H2,1-4H3,(H,28,29)
InChIKeyBJENPNGUUCCYFD-UHFFFAOYSA-N
MW420.51 g/mol
LogP5.49
Rot. Bonds5

About 4-[2-(3,4-dimethoxyphenyl)-3-ethyl-6-methyl-1H-indol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid

4-[2-(3,4-dimethoxyphenyl)-3-ethyl-6-methyl-1H-indol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (PubChem CID 175223776) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is 4-[2-(3,4-dimethoxyphenyl)-3-ethyl-6-methyl-1H-indol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-(3,4-dimethoxyphenyl)-3-ethyl-6-methyl-1H-indol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
PubChem CID175223776
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Name4-[2-(3,4-dimethoxyphenyl)-3-ethyl-6-methyl-1H-indol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESCCc1c(-c2ccc(OC)c(OC)c2)[nH]c2cc(C)c(C3=CCN(C(=O)O)CC3)cc12
InChIInChI=1S/C25H28N2O4/c1-5-18-20-14-19(16-8-10-27(11-9-16)25(28)29)15(2)12-21(20)26-24(18)17-6-7-22(30-3)23(13-17)31-4/h6-8,12-14,26H,5,9-11H2,1-4H3,(H,28,29)
InChIKeyBJENPNGUUCCYFD-UHFFFAOYSA-N
XLogP5.49
TPSA74.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.51
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-[3-ethyl-2-(3-formyl-4-methoxyphenyl)-6-methyl-1H-indol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 166851210
[2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indol-5-yl]-(3,3-dimethylpiperidin-1-yl)methanone
CID 155210876
4-[6-(3,4-dimethoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 175045240
1-[1-[2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indole-5-carbonyl]pyrrolidin-3-yl]propan-2-one
CID 155210878
[4-[2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indol-5-yl]piperidin-1-yl]-(4-methylpiperidin-4-yl)methanone
CID 134231041
2-[[2-[4-[2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indol-5-yl]piperidin-1-yl]-2-oxoethyl]amino]acetonitrile
CID 134231138
5-(3-ethyl-6-methyl-5-piperidin-4-yl-1H-indol-2-yl)-2-methoxybenzaldehyde
CID 166851176
N-cycloheptyl-2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indole-5-carboxamide
CID 150682988
1-[2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indole-5-carbonyl]-N,N-diethylpiperidine-3-carboxamide
CID 150790938
5-[2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indol-5-yl]-N-(1-propan-2-ylpiperidin-4-yl)-1,3,4-oxadiazole-2-carboxamide
CID 154640150
1-[4-[2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indol-5-yl]piperidin-1-yl]-2-[(3-hydroxy-2,2-dimethylpropyl)amino]ethanone
CID 134230178
2-[2-(3-ethoxy-4-methoxyphenyl)-5-ethyl-1H-indol-3-yl]acetic acid
CID 4545229

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-dimethoxyphenyl)-3-ethyl-6-methyl-1H-indol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The IUPAC name of 4-[2-(3,4-dimethoxyphenyl)-3-ethyl-6-methyl-1H-indol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (CID 175223776) is 4-[2-(3,4-dimethoxyphenyl)-3-ethyl-6-methyl-1H-indol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.
What is the SMILES notation for 4-[2-(3,4-dimethoxyphenyl)-3-ethyl-6-methyl-1H-indol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The canonical SMILES for 4-[2-(3,4-dimethoxyphenyl)-3-ethyl-6-methyl-1H-indol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is CCc1c(-c2ccc(OC)c(OC)c2)[nH]c2cc(C)c(C3=CCN(C(=O)O)CC3)cc12.
What is the InChIKey of 4-[2-(3,4-dimethoxyphenyl)-3-ethyl-6-methyl-1H-indol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The InChIKey is BJENPNGUUCCYFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-5-18-20-14-19(16-8-10-27(11-9-16)25(28)29)15(2)12-21(20)26-24(18)17-6-7-22(30-3)23(13-17)31-4/h6-8,12-14,26H,5,9-11H2,1-4H3,(H,28,29).
What are the key properties of 4-[2-(3,4-dimethoxyphenyl)-3-ethyl-6-methyl-1H-indol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
4-[2-(3,4-dimethoxyphenyl)-3-ethyl-6-methyl-1H-indol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid has a molecular weight of 420.51 g/mol, XLogP of 5.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-dimethoxyphenyl)-3-ethyl-6-methyl-1H-indol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is sourced from PubChem (CID 175223776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).