3-(5-chloro-1H-indol-3-yl)-3-(3,4-dimethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one

C23H25ClN2O3 — CID 83285417

IUPAC3-(5-chloro-1H-indol-3-yl)-3-(3,4-dimethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one
SMILESCOc1ccc(C(CC(=O)N2CCCC2)c2c[nH]c3ccc(Cl)cc23)cc1OC
InChIInChI=1S/C23H25ClN2O3/c1-28-21-8-5-15(11-22(21)29-2)17(13-23(27)26-9-3-4-10-26)19-14-25-20-7-6-16(24)12-18(19)20/h5-8,11-12,14,17,25H,3-4,9-10,13H2,1-2H3
InChIKeyDBQZZYXAJMTQMA-UHFFFAOYSA-N
MW412.92 g/mol
LogP4.98
Rot. Bonds6

About 3-(5-chloro-1H-indol-3-yl)-3-(3,4-dimethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one

3-(5-chloro-1H-indol-3-yl)-3-(3,4-dimethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 83285417) has the molecular formula C23H25ClN2O3 and a molecular weight of 412.92 g/mol. Its IUPAC name is 3-(5-chloro-1H-indol-3-yl)-3-(3,4-dimethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-(5-chloro-1H-indol-3-yl)-3-(3,4-dimethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one
PubChem CID83285417
Molecular FormulaC23H25ClN2O3
Molecular Weight412.92 g/mol
Exact Mass412.16
IUPAC Name3-(5-chloro-1H-indol-3-yl)-3-(3,4-dimethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one
SMILESCOc1ccc(C(CC(=O)N2CCCC2)c2c[nH]c3ccc(Cl)cc23)cc1OC
InChIInChI=1S/C23H25ClN2O3/c1-28-21-8-5-15(11-22(21)29-2)17(13-23(27)26-9-3-4-10-26)19-14-25-20-7-6-16(24)12-18(19)20/h5-8,11-12,14,17,25H,3-4,9-10,13H2,1-2H3
InChIKeyDBQZZYXAJMTQMA-UHFFFAOYSA-N
XLogP4.98
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.92
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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2-(5-chloro-1H-indol-3-yl)-2-piperidin-1-ylacetic acid
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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-1H-indol-3-yl)-3-(3,4-dimethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 3-(5-chloro-1H-indol-3-yl)-3-(3,4-dimethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one (CID 83285417) is 3-(5-chloro-1H-indol-3-yl)-3-(3,4-dimethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 3-(5-chloro-1H-indol-3-yl)-3-(3,4-dimethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 3-(5-chloro-1H-indol-3-yl)-3-(3,4-dimethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one is COc1ccc(C(CC(=O)N2CCCC2)c2c[nH]c3ccc(Cl)cc23)cc1OC.
What is the InChIKey of 3-(5-chloro-1H-indol-3-yl)-3-(3,4-dimethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is DBQZZYXAJMTQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O3/c1-28-21-8-5-15(11-22(21)29-2)17(13-23(27)26-9-3-4-10-26)19-14-25-20-7-6-16(24)12-18(19)20/h5-8,11-12,14,17,25H,3-4,9-10,13H2,1-2H3.
What are the key properties of 3-(5-chloro-1H-indol-3-yl)-3-(3,4-dimethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one?
3-(5-chloro-1H-indol-3-yl)-3-(3,4-dimethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 412.92 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-1H-indol-3-yl)-3-(3,4-dimethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 83285417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).