2-[1-(2-methoxyethyl)indol-4-yl]oxy-1-[(2S)-2-(4-methoxynaphthalen-1-yl)pyrrolidin-1-yl]ethanone

C28H30N2O4 — CID 125431084

IUPAC2-[1-(2-methoxyethyl)indol-4-yl]oxy-1-[(2S)-2-(4-methoxynaphthalen-1-yl)pyrrolidin-1-yl]ethanone
SMILESCOCCn1ccc2c(OCC(=O)N3CCC[C@H]3c3ccc(OC)c4ccccc34)cccc21
InChIInChI=1S/C28H30N2O4/c1-32-18-17-29-16-14-23-24(29)9-5-11-27(23)34-19-28(31)30-15-6-10-25(30)21-12-13-26(33-2)22-8-4-3-7-20(21)22/h3-5,7-9,11-14,16,25H,6,10,15,17-19H2,1-2H3/t25-/m0/s1
InChIKeyHQMKZZHDPZRDJP-VWLOTQADSA-N
MW458.56 g/mol
LogP5.19
Rot. Bonds8

About 2-[1-(2-methoxyethyl)indol-4-yl]oxy-1-[(2S)-2-(4-methoxynaphthalen-1-yl)pyrrolidin-1-yl]ethanone

2-[1-(2-methoxyethyl)indol-4-yl]oxy-1-[(2S)-2-(4-methoxynaphthalen-1-yl)pyrrolidin-1-yl]ethanone (PubChem CID 125431084) has the molecular formula C28H30N2O4 and a molecular weight of 458.56 g/mol. Its IUPAC name is 2-[1-(2-methoxyethyl)indol-4-yl]oxy-1-[(2S)-2-(4-methoxynaphthalen-1-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[1-(2-methoxyethyl)indol-4-yl]oxy-1-[(2S)-2-(4-methoxynaphthalen-1-yl)pyrrolidin-1-yl]ethanone
PubChem CID125431084
Molecular FormulaC28H30N2O4
Molecular Weight458.56 g/mol
Exact Mass458.22
IUPAC Name2-[1-(2-methoxyethyl)indol-4-yl]oxy-1-[(2S)-2-(4-methoxynaphthalen-1-yl)pyrrolidin-1-yl]ethanone
SMILESCOCCn1ccc2c(OCC(=O)N3CCC[C@H]3c3ccc(OC)c4ccccc34)cccc21
InChIInChI=1S/C28H30N2O4/c1-32-18-17-29-16-14-23-24(29)9-5-11-27(23)34-19-28(31)30-15-6-10-25(30)21-12-13-26(33-2)22-8-4-3-7-20(21)22/h3-5,7-9,11-14,16,25H,6,10,15,17-19H2,1-2H3/t25-/m0/s1
InChIKeyHQMKZZHDPZRDJP-VWLOTQADSA-N
XLogP5.19
TPSA52.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.56
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[1-(2-methoxyethyl)indol-4-yl]oxyethanone
CID 126418747
N-cyclooctyl-2-[1-(2-methoxyethyl)indol-4-yl]oxyacetamide
CID 121239263
N-[(1-ethylpyrrolidin-2-yl)methyl]-2-[1-(2-methoxyethyl)indol-4-yl]oxyacetamide
CID 121239933
5-methoxy-1-[2-[(2R)-2-(4-methoxynaphthalen-1-yl)pyrrolidin-1-yl]-2-oxoethyl]-2-methylpyridin-4-one
CID 124879342
N-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-2-[1-(2-methoxyethyl)indol-4-yl]oxyacetamide
CID 121240337
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-indol-1-ylpropan-1-one
CID 42920231
2-[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]benzaldehyde
CID 9009568
4-(4-acetyl-2-methoxyphenoxy)-1-(2-naphthalen-1-ylpyrrolidin-1-yl)butan-1-one
CID 60575718
N-[(3R)-1,1-dioxothiolan-3-yl]-2-[1-(2-methoxyethyl)indol-4-yl]oxyacetamide
CID 125123918
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-phenoxyethanone
CID 51255933
2-(2-methoxyphenoxy)-1-[(2R)-2-(3-methoxyphenyl)piperidin-1-yl]ethanone
CID 124843390
1-[(2R)-2-phenylpyrrolidin-1-yl]-2-quinolin-4-yloxyethanone
CID 141217853

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methoxyethyl)indol-4-yl]oxy-1-[(2S)-2-(4-methoxynaphthalen-1-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-[1-(2-methoxyethyl)indol-4-yl]oxy-1-[(2S)-2-(4-methoxynaphthalen-1-yl)pyrrolidin-1-yl]ethanone (CID 125431084) is 2-[1-(2-methoxyethyl)indol-4-yl]oxy-1-[(2S)-2-(4-methoxynaphthalen-1-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-[1-(2-methoxyethyl)indol-4-yl]oxy-1-[(2S)-2-(4-methoxynaphthalen-1-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[1-(2-methoxyethyl)indol-4-yl]oxy-1-[(2S)-2-(4-methoxynaphthalen-1-yl)pyrrolidin-1-yl]ethanone is COCCn1ccc2c(OCC(=O)N3CCC[C@H]3c3ccc(OC)c4ccccc34)cccc21.
What is the InChIKey of 2-[1-(2-methoxyethyl)indol-4-yl]oxy-1-[(2S)-2-(4-methoxynaphthalen-1-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is HQMKZZHDPZRDJP-VWLOTQADSA-N. The full InChI is InChI=1S/C28H30N2O4/c1-32-18-17-29-16-14-23-24(29)9-5-11-27(23)34-19-28(31)30-15-6-10-25(30)21-12-13-26(33-2)22-8-4-3-7-20(21)22/h3-5,7-9,11-14,16,25H,6,10,15,17-19H2,1-2H3/t25-/m0/s1.
What are the key properties of 2-[1-(2-methoxyethyl)indol-4-yl]oxy-1-[(2S)-2-(4-methoxynaphthalen-1-yl)pyrrolidin-1-yl]ethanone?
2-[1-(2-methoxyethyl)indol-4-yl]oxy-1-[(2S)-2-(4-methoxynaphthalen-1-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 458.56 g/mol, XLogP of 5.19, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methoxyethyl)indol-4-yl]oxy-1-[(2S)-2-(4-methoxynaphthalen-1-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 125431084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).