[1-[4-[3-ethyl-2-(3-formyl-4-methoxyphenyl)-1H-indol-5-yl]piperidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate

C29H34N2O5 — CID 166754126

IUPAC[1-[4-[3-ethyl-2-(3-formyl-4-methoxyphenyl)-1H-indol-5-yl]piperidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate
SMILESCCc1c(-c2ccc(OC)c(C=O)c2)[nH]c2ccc(C3CCN(C(=O)C(C)(C)OC(C)=O)CC3)cc12
InChIInChI=1S/C29H34N2O5/c1-6-23-24-16-20(19-11-13-31(14-12-19)28(34)29(3,4)36-18(2)33)7-9-25(24)30-27(23)21-8-10-26(35-5)22(15-21)17-32/h7-10,15-17,19,30H,6,11-14H2,1-5H3
InChIKeyHKRJHTAHTQDFPU-UHFFFAOYSA-N
MW490.60 g/mol
LogP5.27
Rot. Bonds7

About [1-[4-[3-ethyl-2-(3-formyl-4-methoxyphenyl)-1H-indol-5-yl]piperidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate

[1-[4-[3-ethyl-2-(3-formyl-4-methoxyphenyl)-1H-indol-5-yl]piperidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate (PubChem CID 166754126) has the molecular formula C29H34N2O5 and a molecular weight of 490.60 g/mol. Its IUPAC name is [1-[4-[3-ethyl-2-(3-formyl-4-methoxyphenyl)-1H-indol-5-yl]piperidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate.

Molecular Properties

Compound Name[1-[4-[3-ethyl-2-(3-formyl-4-methoxyphenyl)-1H-indol-5-yl]piperidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate
PubChem CID166754126
Molecular FormulaC29H34N2O5
Molecular Weight490.60 g/mol
Exact Mass490.25
IUPAC Name[1-[4-[3-ethyl-2-(3-formyl-4-methoxyphenyl)-1H-indol-5-yl]piperidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate
SMILESCCc1c(-c2ccc(OC)c(C=O)c2)[nH]c2ccc(C3CCN(C(=O)C(C)(C)OC(C)=O)CC3)cc12
InChIInChI=1S/C29H34N2O5/c1-6-23-24-16-20(19-11-13-31(14-12-19)28(34)29(3,4)36-18(2)33)7-9-25(24)30-27(23)21-8-10-26(35-5)22(15-21)17-32/h7-10,15-17,19,30H,6,11-14H2,1-5H3
InChIKeyHKRJHTAHTQDFPU-UHFFFAOYSA-N
XLogP5.27
TPSA88.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.60
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-[3-ethyl-2-(3-formyl-4-methoxyphenyl)-1H-indol-5-yl]-N-propan-2-ylpiperidine-1-carboxamide
CID 166754131
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-[4-[2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indol-5-yl]piperidin-1-yl]-2-oxoethyl]amino]acetonitrile
CID 134231138
[4-[2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indol-5-yl]piperidin-1-yl]-(4-methylpiperidin-4-yl)methanone
CID 134231041
5-[5-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-2-methoxybenzaldehyde
CID 163730573
tert-butyl 4-[3-(2,2-difluoroethyl)-2-(3,4-dimethoxyphenyl)-1H-indol-5-yl]piperidine-1-carboxylate
CID 134230568
2-(3,4-dimethoxyphenyl)-5-(1-prop-1-en-2-ylpiperidin-4-yl)-3-(2,2,2-trifluoroethyl)-1H-indole
CID 134241037
5-(3-ethyl-6-methyl-5-piperidin-4-yl-1H-indol-2-yl)-2-methoxybenzaldehyde
CID 166851176
1-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoro-1-hydroxyethyl)-1H-indol-5-yl]piperidin-1-yl]ethanone
CID 134240918
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
1-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]-2-methylsulfonylethanone
CID 134230544
1-[4-[2-(3,4-dimethoxyphenyl)-3-methyl-1H-indol-5-yl]piperidin-1-yl]-2-(ethylamino)ethanone
CID 134230221

Frequently Asked Questions

What is the IUPAC name of [1-[4-[3-ethyl-2-(3-formyl-4-methoxyphenyl)-1H-indol-5-yl]piperidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate?
The IUPAC name of [1-[4-[3-ethyl-2-(3-formyl-4-methoxyphenyl)-1H-indol-5-yl]piperidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate (CID 166754126) is [1-[4-[3-ethyl-2-(3-formyl-4-methoxyphenyl)-1H-indol-5-yl]piperidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate.
What is the SMILES notation for [1-[4-[3-ethyl-2-(3-formyl-4-methoxyphenyl)-1H-indol-5-yl]piperidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate?
The canonical SMILES for [1-[4-[3-ethyl-2-(3-formyl-4-methoxyphenyl)-1H-indol-5-yl]piperidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate is CCc1c(-c2ccc(OC)c(C=O)c2)[nH]c2ccc(C3CCN(C(=O)C(C)(C)OC(C)=O)CC3)cc12.
What is the InChIKey of [1-[4-[3-ethyl-2-(3-formyl-4-methoxyphenyl)-1H-indol-5-yl]piperidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate?
The InChIKey is HKRJHTAHTQDFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O5/c1-6-23-24-16-20(19-11-13-31(14-12-19)28(34)29(3,4)36-18(2)33)7-9-25(24)30-27(23)21-8-10-26(35-5)22(15-21)17-32/h7-10,15-17,19,30H,6,11-14H2,1-5H3.
What are the key properties of [1-[4-[3-ethyl-2-(3-formyl-4-methoxyphenyl)-1H-indol-5-yl]piperidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate?
[1-[4-[3-ethyl-2-(3-formyl-4-methoxyphenyl)-1H-indol-5-yl]piperidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate has a molecular weight of 490.60 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[3-ethyl-2-(3-formyl-4-methoxyphenyl)-1H-indol-5-yl]piperidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 166754126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).